N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride

C22H28ClN3O2 — CID 119738924

IUPACN-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.Nc1ccc(CC(=O)NCc2cccc(NC(=O)C3CCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O2.ClH/c23-19-11-9-16(10-12-19)14-21(26)24-15-17-5-4-8-20(13-17)25-22(27)18-6-2-1-3-7-18;/h4-5,8-13,18H,1-3,6-7,14-15,23H2,(H,24,26)(H,25,27);1H
InChIKeyJNXLONDTKYCDSE-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.07
Rot. Bonds6

About N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride

N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride (PubChem CID 119738924) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride
PubChem CID119738924
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.Nc1ccc(CC(=O)NCc2cccc(NC(=O)C3CCCCC3)c2)cc1
InChIInChI=1S/C22H27N3O2.ClH/c23-19-11-9-16(10-12-19)14-21(26)24-15-17-5-4-8-20(13-17)25-22(27)18-6-2-1-3-7-18;/h4-5,8-13,18H,1-3,6-7,14-15,23H2,(H,24,26)(H,25,27);1H
InChIKeyJNXLONDTKYCDSE-UHFFFAOYSA-N
XLogP4.07
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 119741595
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[3-[[[2-(4-butylphenyl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 24566999
N-[3-[[(3-amino-3-phenylpropanoyl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 119950296
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
N-[(3-acetamidophenyl)methyl]-3-(cyclohexanecarbonylamino)benzamide
CID 39575427
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119299320
2-amino-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]benzamide
CID 119944325
N-[3-[[[2-(trifluoromethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894428
2-(2-aminoethyl)-N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624288
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]-3-methylbutanamide
CID 119745433

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride (CID 119738924) is N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride is Cl.Nc1ccc(CC(=O)NCc2cccc(NC(=O)C3CCCCC3)c2)cc1.
What is the InChIKey of N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is JNXLONDTKYCDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c23-19-11-9-16(10-12-19)14-21(26)24-15-17-5-4-8-20(13-17)25-22(27)18-6-2-1-3-7-18;/h4-5,8-13,18H,1-3,6-7,14-15,23H2,(H,24,26)(H,25,27);1H.
What are the key properties of N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride?
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 119738924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).