1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine

C21H28N6 — CID 95046077

IUPAC1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine
SMILESC[C@H](CCn1cccn1)NC1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C21H28N6/c1-18(7-15-27-12-2-10-23-27)24-19-8-13-25(14-9-19)20-3-5-21(6-4-20)26-16-11-22-17-26/h2-6,10-12,16-19,24H,7-9,13-15H2,1H3/t18-/m1/s1
InChIKeyGIUQSTBMXOOMBH-GOSISDBHSA-N
MW364.50 g/mol
LogP3.11
Rot. Bonds7

About 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine

1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine (PubChem CID 95046077) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine
PubChem CID95046077
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine
SMILESC[C@H](CCn1cccn1)NC1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C21H28N6/c1-18(7-15-27-12-2-10-23-27)24-19-8-13-25(14-9-19)20-3-5-21(6-4-20)26-16-11-22-17-26/h2-6,10-12,16-19,24H,7-9,13-15H2,1H3/t18-/m1/s1
InChIKeyGIUQSTBMXOOMBH-GOSISDBHSA-N
XLogP3.11
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-pyrazol-1-ylbutan-2-yl)-1-(4-pyrazol-1-ylphenyl)piperidin-4-amine
CID 46991989
N-(4-pyrazol-1-ylbutan-2-yl)cyclohexanamine
CID 86784746
2-[4-(4-pyrazol-1-ylbutan-2-ylamino)piperidin-1-yl]cyclohexan-1-ol
CID 110013412
N-(4-pyrazol-1-ylbutan-2-yl)-1-pyridin-2-ylpiperidin-3-amine
CID 75499739
N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpiperidin-4-amine
CID 43215873
N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210084
N-(4-ethylsulfanylbutan-2-yl)-1-phenylpiperidin-4-amine
CID 103787492
N-(4-methylpentan-2-yl)-1-pyridin-4-ylpiperidin-4-amine
CID 43371759
N-(4-imidazol-1-ylphenyl)-2-(2-pyrazol-1-ylethyl)piperidine-1-carboxamide
CID 118795948
N-(4-imidazol-1-ylphenyl)-3-pyrazol-1-ylpropanamide
CID 87039583
N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline
CID 99590957
2-[4-(4-pyrazol-1-ylbutan-2-ylamino)phenoxy]cyclohexan-1-ol
CID 110013529

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine?
The IUPAC name of 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine (CID 95046077) is 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine?
The canonical SMILES for 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine is C[C@H](CCn1cccn1)NC1CCN(c2ccc(-n3ccnc3)cc2)CC1.
What is the InChIKey of 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine?
The InChIKey is GIUQSTBMXOOMBH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N6/c1-18(7-15-27-12-2-10-23-27)24-19-8-13-25(14-9-19)20-3-5-21(6-4-20)26-16-11-22-17-26/h2-6,10-12,16-19,24H,7-9,13-15H2,1H3/t18-/m1/s1.
What are the key properties of 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine?
1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine has a molecular weight of 364.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylphenyl)-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-amine is sourced from PubChem (CID 95046077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).