4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C21H29N5O3 — CID 59495379

IUPAC4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)N(C)N)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C21H29N5O3/c1-5-28-18-12-15(8-11-17(18)29-13(2)3)19(21(27)26(4)24)25-16-9-6-14(7-10-16)20(22)23/h6-13,19,25H,5,24H2,1-4H3,(H3,22,23)
InChIKeyRVPZBHGVQORAFL-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.64
Rot. Bonds9

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

4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495379) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
PubChem CID59495379
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)N(C)N)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C21H29N5O3/c1-5-28-18-12-15(8-11-17(18)29-13(2)3)19(21(27)26(4)24)25-16-9-6-14(7-10-16)20(22)23/h6-13,19,25H,5,24H2,1-4H3,(H3,22,23)
InChIKeyRVPZBHGVQORAFL-UHFFFAOYSA-N
XLogP2.64
TPSA126.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

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-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-methylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495415
1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid
CID 68652687
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495357
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
4-[[2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 11657472
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 59495379) is 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)N(C)N)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The InChIKey is RVPZBHGVQORAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-28-18-12-15(8-11-17(18)29-13(2)3)19(21(27)26(4)24)25-16-9-6-14(7-10-16)20(22)23/h6-13,19,25H,5,24H2,1-4H3,(H3,22,23).
What are the key properties of 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 399.50 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).