4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one

C26H33ClN4O3 — CID 118946092

IUPAC4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one
SMILES[H]/N=C(/C(=O)N1CCN(C(=O)c2cccc(OC)n2)CC1C)C(C)C(CC)Cc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN4O3/c1-5-20(14-19-8-6-9-21(27)15-19)18(3)24(28)26(33)31-13-12-30(16-17(31)2)25(32)22-10-7-11-23(29-22)34-4/h6-11,15,17-18,20,28H,5,12-14,16H2,1-4H3/b28-24+
InChIKeyUMJBVEQCMOBMFY-ZZIIXHQDSA-N
MW485.03 g/mol
LogP4.34
Rot. Bonds8

About 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one

4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one (PubChem CID 118946092) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one
PubChem CID118946092
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one
SMILES[H]/N=C(/C(=O)N1CCN(C(=O)c2cccc(OC)n2)CC1C)C(C)C(CC)Cc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN4O3/c1-5-20(14-19-8-6-9-21(27)15-19)18(3)24(28)26(33)31-13-12-30(16-17(31)2)25(32)22-10-7-11-23(29-22)34-4/h6-11,15,17-18,20,28H,5,12-14,16H2,1-4H3/b28-24+
InChIKeyUMJBVEQCMOBMFY-ZZIIXHQDSA-N
XLogP4.34
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-methylpiperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 78129393
N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide
CID 118946100
N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide
CID 118946026
2-amino-1-[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 120991203
1-chloro-3-(3-chloro-2-ethylbutyl)benzene
CID 63460008
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 84581420
N-butan-2-yl-6-methoxypyridine-2-carboxamide
CID 110848498
ethyl 1-(6-methoxypyridine-2-carbonyl)piperidine-4-carboxylate
CID 84580551
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
CID 143151156
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(5-methoxyquinolin-2-yl)ethane-1,2-dione
CID 5280294
(6-chloro-2-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624904

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one (CID 118946092) is 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one is [H]/N=C(/C(=O)N1CCN(C(=O)c2cccc(OC)n2)CC1C)C(C)C(CC)Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one?
The InChIKey is UMJBVEQCMOBMFY-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-5-20(14-19-8-6-9-21(27)15-19)18(3)24(28)26(33)31-13-12-30(16-17(31)2)25(32)22-10-7-11-23(29-22)34-4/h6-11,15,17-18,20,28H,5,12-14,16H2,1-4H3/b28-24+.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one?
4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one has a molecular weight of 485.03 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-imino-1-[4-(6-methoxypyridine-2-carbonyl)-2-methylpiperazin-1-yl]-3-methylhexan-1-one is sourced from PubChem (CID 118946092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).