4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid

C29H37N3O3 — CID 53199021

IUPAC4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid
SMILESCOc1cccc(C/N=C(\Nc2ccc(C(=O)O)cc2)NC(C)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H37N3O3/c1-19(14-29-15-21-10-22(16-29)12-23(11-21)17-29)31-28(30-18-20-4-3-5-26(13-20)35-2)32-25-8-6-24(7-9-25)27(33)34/h3-9,13,19,21-23H,10-12,14-18H2,1-2H3,(H,33,34)(H2,30,31,32)
InChIKeyNZPWVWKOCKQOMZ-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.95
Rot. Bonds8

About 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid

4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid (PubChem CID 53199021) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid
PubChem CID53199021
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid
SMILESCOc1cccc(C/N=C(\Nc2ccc(C(=O)O)cc2)NC(C)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H37N3O3/c1-19(14-29-15-21-10-22(16-29)12-23(11-21)17-29)31-28(30-18-20-4-3-5-26(13-20)35-2)32-25-8-6-24(7-9-25)27(33)34/h3-9,13,19,21-23H,10-12,14-18H2,1-2H3,(H,33,34)(H2,30,31,32)
InChIKeyNZPWVWKOCKQOMZ-UHFFFAOYSA-N
XLogP5.95
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid
CID 95113498
4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
CID 53199017
4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347890
4-[2-(3-methoxyphenoxy)propanoylamino]benzoic acid
CID 43905180
2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-hydroxyphenyl)acetamide
CID 111251287
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060021
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060138
N-[2-(1-adamantyl)ethyl]-3-methoxybenzamide
CID 7751740
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
CID 119185222

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid (CID 53199021) is 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid is COc1cccc(C/N=C(\Nc2ccc(C(=O)O)cc2)NC(C)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid?
The InChIKey is NZPWVWKOCKQOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-19(14-29-15-21-10-22(16-29)12-23(11-21)17-29)31-28(30-18-20-4-3-5-26(13-20)35-2)32-25-8-6-24(7-9-25)27(33)34/h3-9,13,19,21-23H,10-12,14-18H2,1-2H3,(H,33,34)(H2,30,31,32).
What are the key properties of 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid?
4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid has a molecular weight of 475.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid is sourced from PubChem (CID 53199021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).