N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride

C20H29ClN6O2 — CID 120566792

IUPACN-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
SMILESCC(CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)NC(=O)C1CCCCC1.Cl
InChIInChI=1S/C20H28N6O2.ClH/c1-13(22-20(28)15-5-3-2-4-6-15)11-18(27)23-16-9-7-14(8-10-16)19-24-17(12-21)25-26-19;/h7-10,13,15H,2-6,11-12,21H2,1H3,(H,22,28)(H,23,27)(H,24,25,26);1H
InChIKeyPJVISIJNNXLHBW-UHFFFAOYSA-N
MW420.95 g/mol
LogP2.77
Rot. Bonds7

About N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride

N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride (PubChem CID 120566792) has the molecular formula C20H29ClN6O2 and a molecular weight of 420.95 g/mol. Its IUPAC name is N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
PubChem CID120566792
Molecular FormulaC20H29ClN6O2
Molecular Weight420.95 g/mol
Exact Mass420.20
IUPAC NameN-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
SMILESCC(CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)NC(=O)C1CCCCC1.Cl
InChIInChI=1S/C20H28N6O2.ClH/c1-13(22-20(28)15-5-3-2-4-6-15)11-18(27)23-16-9-7-14(8-10-16)19-24-17(12-21)25-26-19;/h7-10,13,15H,2-6,11-12,21H2,1H3,(H,22,28)(H,23,27)(H,24,25,26);1H
InChIKeyPJVISIJNNXLHBW-UHFFFAOYSA-N
XLogP2.77
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
3-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 120566277
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride
CID 120567004
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride (CID 120566792) is N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride is CC(CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)NC(=O)C1CCCCC1.Cl.
What is the InChIKey of N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is PJVISIJNNXLHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.ClH/c1-13(22-20(28)15-5-3-2-4-6-15)11-18(27)23-16-9-7-14(8-10-16)19-24-17(12-21)25-26-19;/h7-10,13,15H,2-6,11-12,21H2,1H3,(H,22,28)(H,23,27)(H,24,25,26);1H.
What are the key properties of N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride?
N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 420.95 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 120566792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).