4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane

C31H43ClF2N6O4 — CID 143213169

IUPAC4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane
SMILESCF.CF.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)/C(=C/C=C)C(=C)Cl)c2ccc(OC(C)CN(C)C)c(OCC)c2)cc1
InChIInChI=1S/C29H37ClN6O4.2CH3F/c1-7-9-23(19(4)30)28(37)34-35-29(38)26(33-22-13-10-20(11-14-22)27(31)32)21-12-15-24(25(16-21)39-8-2)40-18(3)17-36(5)6;2*1-2/h7,9-16,18,26,33H,1,4,8,17H2,2-3,5-6H3,(H3,31,32)(H,34,37)(H,35,38);2*1H3/b23-9+;;
InChIKeyVIEJSPGTVPAJFV-YWEKLTHTSA-N
MW637.17 g/mol
LogP5.04
Rot. Bonds14

About 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane

4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane (PubChem CID 143213169) has the molecular formula C31H43ClF2N6O4 and a molecular weight of 637.17 g/mol. Its IUPAC name is 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane.

Molecular Properties

Compound Name4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane
PubChem CID143213169
Molecular FormulaC31H43ClF2N6O4
Molecular Weight637.17 g/mol
Exact Mass636.30
IUPAC Name4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane
SMILESCF.CF.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)/C(=C/C=C)C(=C)Cl)c2ccc(OC(C)CN(C)C)c(OCC)c2)cc1
InChIInChI=1S/C29H37ClN6O4.2CH3F/c1-7-9-23(19(4)30)28(37)34-35-29(38)26(33-22-13-10-20(11-14-22)27(31)32)21-12-15-24(25(16-21)39-8-2)40-18(3)17-36(5)6;2*1-2/h7,9-16,18,26,33H,1,4,8,17H2,2-3,5-6H3,(H3,31,32)(H,34,37)(H,35,38);2*1H3/b23-9+;;
InChIKeyVIEJSPGTVPAJFV-YWEKLTHTSA-N
XLogP5.04
TPSA141.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.17
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652647
4-[[2-[2-[(3Z,5Z)-6-amino-3-methyl-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 89346349
4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 89346427
4-[[2-[2-[(3E,5Z)-6-amino-3-bromo-2-methylidenehexa-3,5-dienoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 89346423
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495303
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652840
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-methylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495415
4-[[2-[2-(3,6-dichloropyridine-2-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495341
4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 11657472

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane?
The IUPAC name of 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane (CID 143213169) is 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane.
What is the SMILES notation for 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane?
The canonical SMILES for 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane is CF.CF.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)/C(=C/C=C)C(=C)Cl)c2ccc(OC(C)CN(C)C)c(OCC)c2)cc1.
What is the InChIKey of 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane?
The InChIKey is VIEJSPGTVPAJFV-YWEKLTHTSA-N. The full InChI is InChI=1S/C29H37ClN6O4.2CH3F/c1-7-9-23(19(4)30)28(37)34-35-29(38)26(33-22-13-10-20(11-14-22)27(31)32)21-12-15-24(25(16-21)39-8-2)40-18(3)17-36(5)6;2*1-2/h7,9-16,18,26,33H,1,4,8,17H2,2-3,5-6H3,(H3,31,32)(H,34,37)(H,35,38);2*1H3/b23-9+;;.
What are the key properties of 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane?
4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane has a molecular weight of 637.17 g/mol, XLogP of 5.04, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(2Z)-2-(1-chloroethenyl)penta-2,4-dienoyl]hydrazinyl]-1-[4-[1-(dimethylamino)propan-2-yloxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide;fluoromethane is sourced from PubChem (CID 143213169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).