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

C24H29ClN4 — CID 142130165

IUPACN-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine
SMILES[H]/N=C1\C=NC(CCCCN(C)CCC(c2ccc(Cl)cc2)c2ccccn2)=CC1
InChIInChI=1S/C24H29ClN4/c1-29(16-5-3-6-22-13-12-21(26)18-28-22)17-14-23(24-7-2-4-15-27-24)19-8-10-20(25)11-9-19/h2,4,7-11,13,15,18,23,26H,3,5-6,12,14,16-17H2,1H3/b26-21-
InChIKeyXUPLTBOFMLCBSU-QLYXXIJNSA-N
MW408.98 g/mol
LogP5.74
Rot. Bonds10

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

N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine (PubChem CID 142130165) has the molecular formula C24H29ClN4 and a molecular weight of 408.98 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine
PubChem CID142130165
Molecular FormulaC24H29ClN4
Molecular Weight408.98 g/mol
Exact Mass408.21
IUPAC NameN-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine
SMILES[H]/N=C1\C=NC(CCCCN(C)CCC(c2ccc(Cl)cc2)c2ccccn2)=CC1
InChIInChI=1S/C24H29ClN4/c1-29(16-5-3-6-22-13-12-21(26)18-28-22)17-14-23(24-7-2-4-15-27-24)19-8-10-20(25)11-9-19/h2,4,7-11,13,15,18,23,26H,3,5-6,12,14,16-17H2,1H3/b26-21-
InChIKeyXUPLTBOFMLCBSU-QLYXXIJNSA-N
XLogP5.74
TPSA52.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.98
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N,N-dimethyl-4-pyridin-2-ylbutan-1-amine
CID 90681228
(3R)-3-(4-chlorophenyl)-3-pyridin-2-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 131708765
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 6328079
(3R)-N-methoxy-N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CID 125488138
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
CID 169436384
1-N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]hexane-1,5-diamine
CID 57132350
2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 10627592
10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 67376130
3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione
CID 53235529
N'-[7-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]heptyl]-N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
CID 54260712

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine?
The IUPAC name of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine (CID 142130165) is N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine is [H]/N=C1\C=NC(CCCCN(C)CCC(c2ccc(Cl)cc2)c2ccccn2)=CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine?
The InChIKey is XUPLTBOFMLCBSU-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H29ClN4/c1-29(16-5-3-6-22-13-12-21(26)18-28-22)17-14-23(24-7-2-4-15-27-24)19-8-10-20(25)11-9-19/h2,4,7-11,13,15,18,23,26H,3,5-6,12,14,16-17H2,1H3/b26-21-.
What are the key properties of N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine?
N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine has a molecular weight of 408.98 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-4-(5-imino-4H-pyridin-2-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 142130165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).