2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

C27H29N3O3 — CID 121469162

IUPAC2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2NC2CCCCC2)cc1
InChIInChI=1S/C27H29N3O3/c1-18-11-14-21(15-12-18)29-27(33)30-25-17-19(22-9-5-6-10-23(22)26(31)32)13-16-24(25)28-20-7-3-2-4-8-20/h5-6,9-17,20,28H,2-4,7-8H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyCIAPSPYVIRZMQN-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.75
Rot. Bonds6

About 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469162) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469162
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2NC2CCCCC2)cc1
InChIInChI=1S/C27H29N3O3/c1-18-11-14-21(15-12-18)29-27(33)30-25-17-19(22-9-5-6-10-23(22)26(31)32)13-16-24(25)28-20-7-3-2-4-8-20/h5-6,9-17,20,28H,2-4,7-8H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyCIAPSPYVIRZMQN-UHFFFAOYSA-N
XLogP6.75
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

GI-181771X
CID 51353551
2-((2-((2-Carboxybenzoyl)amino)anilino)carbonyl)benzoic acid
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CID 9981351
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CID 22098975
2'-({3-[(2-Methylpropyl)carbamoyl]phenyl}carbamoyl)biphenyl-2-carboxylic acid
CID 3353161
3-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 9960432
4''-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-2-carboxylic acid
CID 9972169
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid
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2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid
CID 10983419
4-[(3-Amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
CID 14186452
2-(2-Carboxy-ethyl)-5-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-benzoylamino]-benzoic acid
CID 21191441
4-[4-[[6-[(Dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]benzoic acid
CID 21939881

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469162) is 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2NC2CCCCC2)cc1.
What is the InChIKey of 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is CIAPSPYVIRZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-11-14-21(15-12-18)29-27(33)30-25-17-19(22-9-5-6-10-23(22)26(31)32)13-16-24(25)28-20-7-3-2-4-8-20/h5-6,9-17,20,28H,2-4,7-8H2,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 6.75, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).