4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one

C27H35ClN2O — CID 142096955

IUPAC4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one
SMILESCN1CCCc2cc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)ccc2CC1
InChIInChI=1S/C27H35ClN2O/c1-29-15-2-4-24-20-25(7-6-22(24)12-17-29)27(31)5-3-16-30-18-13-23(14-19-30)21-8-10-26(28)11-9-21/h6-11,20,23H,2-5,12-19H2,1H3
InChIKeyKQQRHPSSXAZMQV-UHFFFAOYSA-N
MW439.04 g/mol
LogP5.60
Rot. Bonds6

About 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one

4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one (PubChem CID 142096955) has the molecular formula C27H35ClN2O and a molecular weight of 439.04 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one
PubChem CID142096955
Molecular FormulaC27H35ClN2O
Molecular Weight439.04 g/mol
Exact Mass438.24
IUPAC Name4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one
SMILESCN1CCCc2cc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)ccc2CC1
InChIInChI=1S/C27H35ClN2O/c1-29-15-2-4-24-20-25(7-6-22(24)12-17-29)27(31)5-3-16-30-18-13-23(14-19-30)21-8-10-26(28)11-9-21/h6-11,20,23H,2-5,12-19H2,1H3
InChIKeyKQQRHPSSXAZMQV-UHFFFAOYSA-N
XLogP5.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 21108056
1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
CID 21108370
1-(4-cyclopentylphenyl)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 827253
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
CID 21108281
N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]acetamide
CID 16756402
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
CID 57403265
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione
CID 21108271
4-(4-chlorophenyl)-1-pentylpiperidine
CID 66635369
1-[4-(1-methylpiperidin-4-yl)phenyl]pentan-1-one
CID 101453044
6-[4-(4-phenylpiperidin-1-yl)butanoyl]-3,4-dihydro-1H-quinolin-2-one
CID 13120821
1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
CID 160861580
3-amino-1-[4-(1-methylpiperidin-4-yl)phenyl]propan-1-one
CID 117368627

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one (CID 142096955) is 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one is CN1CCCc2cc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)ccc2CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one?
The InChIKey is KQQRHPSSXAZMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O/c1-29-15-2-4-24-20-25(7-6-22(24)12-17-29)27(31)5-3-16-30-18-13-23(14-19-30)21-8-10-26(28)11-9-21/h6-11,20,23H,2-5,12-19H2,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one?
4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one has a molecular weight of 439.04 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one is sourced from PubChem (CID 142096955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).