4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid

C27H33N3O2 — CID 53199017

IUPAC4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1
InChIInChI=1S/C27H33N3O2/c31-25(32)23-6-8-24(9-7-23)30-26(28-11-10-19-4-2-1-3-5-19)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27/h1-9,20-22H,10-18H2,(H,31,32)(H2,28,29,30)
InChIKeyQJOXCQIISNGEIT-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.20
Rot. Bonds7

About 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid

4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid (PubChem CID 53199017) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
PubChem CID53199017
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1
InChIInChI=1S/C27H33N3O2/c31-25(32)23-6-8-24(9-7-23)30-26(28-11-10-19-4-2-1-3-5-19)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27/h1-9,20-22H,10-18H2,(H,31,32)(H2,28,29,30)
InChIKeyQJOXCQIISNGEIT-UHFFFAOYSA-N
XLogP5.20
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060021
4-[[N'-[2-(1-adamantyloxy)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
CID 53199015
4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
CID 53199018
4-[[N-[3-(1-adamantyloxy)propyl]-N'-(3-ethoxypropyl)carbamimidoyl]amino]benzoic acid
CID 53199006
4-[[N-[1-(1-adamantyl)propan-2-yl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]benzoic acid
CID 53199021
4-(cyclopropylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 39884786
2-(1-adamantyl)-N-[4-[2-(dimethylcarbamoylamino)ethyl]phenyl]acetamide
CID 166321688
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
4-[[N-[(2R)-1-(1-adamantyl)propan-2-yl]-N'-(3-methoxypropyl)carbamimidoyl]amino]benzoic acid
CID 95113498
4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
CID 8655317
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120

Frequently Asked Questions

What is the IUPAC name of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid (CID 53199017) is 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid is O=C(O)c1ccc(N/C(=N/CC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1.
What is the InChIKey of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
The InChIKey is QJOXCQIISNGEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c31-25(32)23-6-8-24(9-7-23)30-26(28-11-10-19-4-2-1-3-5-19)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27/h1-9,20-22H,10-18H2,(H,31,32)(H2,28,29,30).
What are the key properties of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid has a molecular weight of 431.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid is sourced from PubChem (CID 53199017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).