2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide

C18H25ClN4O — CID 95981751

IUPAC2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide
SMILESCC(C)[C@H](C)Nc1ccc(Cl)c(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C18H25ClN4O/c1-13(2)14(3)22-15-5-6-17(19)16(11-15)18(24)21-7-4-9-23-10-8-20-12-23/h5-6,8,10-14,22H,4,7,9H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyXKWUUENZPSBRMF-AWEZNQCLSA-N
MW348.88 g/mol
LogP3.81
Rot. Bonds8

About 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide

2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide (PubChem CID 95981751) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide
PubChem CID95981751
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide
SMILESCC(C)[C@H](C)Nc1ccc(Cl)c(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C18H25ClN4O/c1-13(2)14(3)22-15-5-6-17(19)16(11-15)18(24)21-7-4-9-23-10-8-20-12-23/h5-6,8,10-14,22H,4,7,9H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyXKWUUENZPSBRMF-AWEZNQCLSA-N
XLogP3.81
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625
2-chloro-N-(4-imidazol-1-ylbutyl)furan-3-carboxamide
CID 106686683
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
N-(3-imidazol-1-ylpropyl)-2-methylfuran-3-carboxamide
CID 3766728
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
5-amino-2,3-dichloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 107183495
2,3-dichloro-N-(4-imidazol-1-ylbutyl)benzamide
CID 47068478
N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107022178
5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 65307454
4-amino-5-chloro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzamide
CID 4784712
2,3-difluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 62649023

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide?
The IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide (CID 95981751) is 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide is CC(C)[C@H](C)Nc1ccc(Cl)c(C(=O)NCCCn2ccnc2)c1.
What is the InChIKey of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide?
The InChIKey is XKWUUENZPSBRMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-13(2)14(3)22-15-5-6-17(19)16(11-15)18(24)21-7-4-9-23-10-8-20-12-23/h5-6,8,10-14,22H,4,7,9H2,1-3H3,(H,21,24)/t14-/m0/s1.
What are the key properties of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide?
2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide has a molecular weight of 348.88 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-[[(2S)-3-methylbutan-2-yl]amino]benzamide is sourced from PubChem (CID 95981751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).