2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid

C29H35ClN2O2 — CID 155134027

IUPAC2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C29H35ClN2O2/c30-25-14-21(29-15-18-11-19(16-29)13-20(12-18)17-29)5-10-27(25)32-23-8-6-22(7-9-23)31-26-4-2-1-3-24(26)28(33)34/h5-10,14,18-20,24,26,31-32H,1-4,11-13,15-17H2,(H,33,34)
InChIKeyIDFWLNHGZZEKTR-UHFFFAOYSA-N
MW479.06 g/mol
LogP7.61
Rot. Bonds6

About 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid

2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid (PubChem CID 155134027) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
PubChem CID155134027
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Name2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C29H35ClN2O2/c30-25-14-21(29-15-18-11-19(16-29)13-20(12-18)17-29)5-10-27(25)32-23-8-6-22(7-9-23)31-26-4-2-1-3-24(26)28(33)34/h5-10,14,18-20,24,26,31-32H,1-4,11-13,15-17H2,(H,33,34)
InChIKeyIDFWLNHGZZEKTR-UHFFFAOYSA-N
XLogP7.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine
CID 155697108
1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 155133841
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642
1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 155133599
2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid
CID 155133799
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
CID 155697323
2-(4-hydroxyanilino)cyclopentane-1-carboxylic acid
CID 84724767
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
CID 155133862
2-(4-carbamoylanilino)cyclopentane-1-carboxylic acid
CID 64817627
2-[4-[4-[(2-carboxycyclohexyl)amino]-3-methoxyphenyl]-2-methoxyanilino]cyclohexane-1-carboxylic acid
CID 67981434
2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid (CID 155134027) is 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Nc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1.
What is the InChIKey of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid?
The InChIKey is IDFWLNHGZZEKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O2/c30-25-14-21(29-15-18-11-19(16-29)13-20(12-18)17-29)5-10-27(25)32-23-8-6-22(7-9-23)31-26-4-2-1-3-24(26)28(33)34/h5-10,14,18-20,24,26,31-32H,1-4,11-13,15-17H2,(H,33,34).
What are the key properties of 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid?
2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid has a molecular weight of 479.06 g/mol, XLogP of 7.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155134027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).