[4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone

C25H23BrN2O — CID 102454450

IUPAC[4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(NCc2ccccc2)C=C1c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O/c26-22-13-11-20(12-14-22)24-17-23(27-18-19-7-3-1-4-8-19)15-16-28(24)25(29)21-9-5-2-6-10-21/h1-14,17,23,27H,15-16,18H2
InChIKeyKXXTVDROXSFYOH-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.49
Rot. Bonds5

About [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone

[4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone (PubChem CID 102454450) has the molecular formula C25H23BrN2O and a molecular weight of 447.38 g/mol. Its IUPAC name is [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone
PubChem CID102454450
Molecular FormulaC25H23BrN2O
Molecular Weight447.38 g/mol
Exact Mass446.10
IUPAC Name[4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(NCc2ccccc2)C=C1c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O/c26-22-13-11-20(12-14-22)24-17-23(27-18-19-7-3-1-4-8-19)15-16-28(24)25(29)21-9-5-2-6-10-21/h1-14,17,23,27H,15-16,18H2
InChIKeyKXXTVDROXSFYOH-UHFFFAOYSA-N
XLogP5.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4S)-4-amino-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone
CID 138968528
[(4S)-6-(4-chlorophenyl)-4-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone
CID 102488289
1-(4-bromobenzoyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 27670954
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595
(2-benzyl-5-hydroxypyrazolidin-1-yl)-(4-bromophenyl)methanone
CID 14690322
4-bromo-N-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzamide
CID 39580304
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one
CID 124855545
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
N-[[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 69157292
N-benzyl-4-(4-bromophenyl)piperazine-1-carboxamide
CID 113106592

Frequently Asked Questions

What is the IUPAC name of [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone?
The IUPAC name of [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone (CID 102454450) is [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(NCc2ccccc2)C=C1c1ccc(Br)cc1.
What is the InChIKey of [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone?
The InChIKey is KXXTVDROXSFYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O/c26-22-13-11-20(12-14-22)24-17-23(27-18-19-7-3-1-4-8-19)15-16-28(24)25(29)21-9-5-2-6-10-21/h1-14,17,23,27H,15-16,18H2.
What are the key properties of [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone?
[4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone has a molecular weight of 447.38 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone is sourced from PubChem (CID 102454450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).