4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine

C26H33ClN2 — CID 132523755

IUPAC4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine
SMILESNCC(CCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H33ClN2/c27-25-12-10-21(11-13-25)22-14-17-29(18-15-22)19-16-26(20-28,24-8-4-5-9-24)23-6-2-1-3-7-23/h1-3,6-7,10-14,24H,4-5,8-9,15-20,28H2
InChIKeyROBJDFLYWHJESD-UHFFFAOYSA-N
MW409.02 g/mol
LogP5.91
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine

4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine (PubChem CID 132523755) has the molecular formula C26H33ClN2 and a molecular weight of 409.02 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine
PubChem CID132523755
Molecular FormulaC26H33ClN2
Molecular Weight409.02 g/mol
Exact Mass408.23
IUPAC Name4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine
SMILESNCC(CCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H33ClN2/c27-25-12-10-21(11-13-25)22-14-17-29(18-15-22)19-16-26(20-28,24-8-4-5-9-24)23-6-2-1-3-7-23/h1-3,6-7,10-14,24H,4-5,8-9,15-20,28H2
InChIKeyROBJDFLYWHJESD-UHFFFAOYSA-N
XLogP5.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.02
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine?
The IUPAC name of 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine (CID 132523755) is 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine?
The canonical SMILES for 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine is NCC(CCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine?
The InChIKey is ROBJDFLYWHJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2/c27-25-12-10-21(11-13-25)22-14-17-29(18-15-22)19-16-26(20-28,24-8-4-5-9-24)23-6-2-1-3-7-23/h1-3,6-7,10-14,24H,4-5,8-9,15-20,28H2.
What are the key properties of 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine?
4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine has a molecular weight of 409.02 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-cyclopentyl-2-phenylbutan-1-amine is sourced from PubChem (CID 132523755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).