N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride

C21H31ClN4O — CID 119619446

IUPACN-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
SMILESCl.O=C(CCc1cnn(-c2ccccc2)c1)NCCNC1CCCCCC1
InChIInChI=1S/C21H30N4O.ClH/c26-21(23-15-14-22-19-8-4-1-2-5-9-19)13-12-18-16-24-25(17-18)20-10-6-3-7-11-20;/h3,6-7,10-11,16-17,19,22H,1-2,4-5,8-9,12-15H2,(H,23,26);1H
InChIKeyMBKNXBLIOVQKOZ-UHFFFAOYSA-N
MW390.96 g/mol
LogP3.66
Rot. Bonds8

About N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride (PubChem CID 119619446) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
PubChem CID119619446
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
SMILESCl.O=C(CCc1cnn(-c2ccccc2)c1)NCCNC1CCCCCC1
InChIInChI=1S/C21H30N4O.ClH/c26-21(23-15-14-22-19-8-4-1-2-5-9-19)13-12-18-16-24-25(17-18)20-10-6-3-7-11-20;/h3,6-7,10-11,16-17,19,22H,1-2,4-5,8-9,12-15H2,(H,23,26);1H
InChIKeyMBKNXBLIOVQKOZ-UHFFFAOYSA-N
XLogP3.66
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 61259059
N-[2-(2-methylcyclohexyl)oxyethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55717575
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 29261722
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 46602126
[2-(cyclohexylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031247
N-[(3-aminocyclobutyl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 167759352
1-(4-cyclopentylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 134020721
N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-thiophen-3-ylpropanamide
CID 134000730
N-[2-(4-methylphenoxy)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 38449360
1-(4-anilinopiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 87011006
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]azepane-2-carboxamide
CID 72864530

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride (CID 119619446) is N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride is Cl.O=C(CCc1cnn(-c2ccccc2)c1)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride?
The InChIKey is MBKNXBLIOVQKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.ClH/c26-21(23-15-14-22-19-8-4-1-2-5-9-19)13-12-18-16-24-25(17-18)20-10-6-3-7-11-20;/h3,6-7,10-11,16-17,19,22H,1-2,4-5,8-9,12-15H2,(H,23,26);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride is sourced from PubChem (CID 119619446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).