N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine

C22H27ClN4 — CID 10177985

IUPACN-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine
SMILESCN(CCCCc1cnc[nH]1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C22H27ClN4/c1-27(14-5-3-6-20-16-24-17-26-20)15-12-21(22-7-2-4-13-25-22)18-8-10-19(23)11-9-18/h2,4,7-11,13,16-17,21H,3,5-6,12,14-15H2,1H3,(H,24,26)
InChIKeyQJPBTFRGWJLPSI-UHFFFAOYSA-N
MW382.94 g/mol
LogP4.93
Rot. Bonds10

About N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine

N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine (PubChem CID 10177985) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine
PubChem CID10177985
Molecular FormulaC22H27ClN4
Molecular Weight382.94 g/mol
Exact Mass382.19
IUPAC NameN-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine
SMILESCN(CCCCc1cnc[nH]1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C22H27ClN4/c1-27(14-5-3-6-20-16-24-17-26-20)15-12-21(22-7-2-4-13-25-22)18-8-10-19(23)11-9-18/h2,4,7-11,13,16-17,21H,3,5-6,12,14-15H2,1H3,(H,24,26)
InChIKeyQJPBTFRGWJLPSI-UHFFFAOYSA-N
XLogP4.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine?
The IUPAC name of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine (CID 10177985) is N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine is CN(CCCCc1cnc[nH]1)CCC(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine?
The InChIKey is QJPBTFRGWJLPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4/c1-27(14-5-3-6-20-16-24-17-26-20)15-12-21(22-7-2-4-13-25-22)18-8-10-19(23)11-9-18/h2,4,7-11,13,16-17,21H,3,5-6,12,14-15H2,1H3,(H,24,26).
What are the key properties of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine?
N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine has a molecular weight of 382.94 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(1H-imidazol-5-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 10177985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).