4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C29H36N6O4 — CID 59495303

IUPAC4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2N(C)C)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C29H36N6O4/c1-6-38-25-17-20(13-16-24(25)39-18(2)3)26(32-21-14-11-19(12-15-21)27(30)31)29(37)34-33-28(36)22-9-7-8-10-23(22)35(4)5/h7-18,26,32H,6H2,1-5H3,(H3,30,31)(H,33,36)(H,34,37)
InChIKeyWPWXJRKPZCTZSA-UHFFFAOYSA-N
MW532.65 g/mol
LogP3.84
Rot. Bonds11

About 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495303) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
PubChem CID59495303
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2N(C)C)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C29H36N6O4/c1-6-38-25-17-20(13-16-24(25)39-18(2)3)26(32-21-14-11-19(12-15-21)27(30)31)29(37)34-33-28(36)22-9-7-8-10-23(22)35(4)5/h7-18,26,32H,6H2,1-5H3,(H3,30,31)(H,33,36)(H,34,37)
InChIKeyWPWXJRKPZCTZSA-UHFFFAOYSA-N
XLogP3.84
TPSA141.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.84
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 59495303) is 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2ccccc2N(C)C)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The InChIKey is WPWXJRKPZCTZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-6-38-25-17-20(13-16-24(25)39-18(2)3)26(32-21-14-11-19(12-15-21)27(30)31)29(37)34-33-28(36)22-9-7-8-10-23(22)35(4)5/h7-18,26,32H,6H2,1-5H3,(H3,30,31)(H,33,36)(H,34,37).
What are the key properties of 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 532.65 g/mol, XLogP of 3.84, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).