N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride

C22H29ClN6O — CID 120566438

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c(C)n1C1CCCCC1.Cl
InChIInChI=1S/C22H28N6O.ClH/c1-14-12-19(15(2)28(14)18-6-4-3-5-7-18)22(29)24-17-10-8-16(9-11-17)21-25-20(13-23)26-27-21;/h8-12,18H,3-7,13,23H2,1-2H3,(H,24,29)(H,25,26,27);1H
InChIKeyYMAKVHAJLOXLMN-UHFFFAOYSA-N
MW428.97 g/mol
LogP4.53
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride (PubChem CID 120566438) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
PubChem CID120566438
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c(C)n1C1CCCCC1.Cl
InChIInChI=1S/C22H28N6O.ClH/c1-14-12-19(15(2)28(14)18-6-4-3-5-7-18)22(29)24-17-10-8-16(9-11-17)21-25-20(13-23)26-27-21;/h8-12,18H,3-7,13,23H2,1-2H3,(H,24,29)(H,25,26,27);1H
InChIKeyYMAKVHAJLOXLMN-UHFFFAOYSA-N
XLogP4.53
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.53
H-Bond Donors ≤ 53
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
1-cyclopropyl-2,5-dimethyl-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 17471885
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
CID 120566479
methyl 2-[4-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]phenoxy]acetate
CID 55962259
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]-2-cyclohexyloxybutanamide;hydrochloride
CID 120567004
N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120566792
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
1-cyclohexyl-2,5-dimethyl-N-(1H-pyrazol-4-yl)pyrrole-3-carboxamide
CID 132968634
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 120566660
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride (CID 120566438) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride is Cc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c(C)n1C1CCCCC1.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is YMAKVHAJLOXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.ClH/c1-14-12-19(15(2)28(14)18-6-4-3-5-7-18)22(29)24-17-10-8-16(9-11-17)21-25-20(13-23)26-27-21;/h8-12,18H,3-7,13,23H2,1-2H3,(H,24,29)(H,25,26,27);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 428.97 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 120566438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).