2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide

C22H25ClN4O — CID 167484683

IUPAC2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccccc1Cl)c1cccc(N(C)Cc2cnc[nH]2)c1
InChIInChI=1S/C22H25ClN4O/c1-16(2)13-27(22(28)20-9-4-5-10-21(20)23)19-8-6-7-18(11-19)26(3)14-17-12-24-15-25-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,25)
InChIKeyOONYYTZQUUEZTR-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.00
Rot. Bonds7

About 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide

2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide (PubChem CID 167484683) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide
PubChem CID167484683
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(C(=O)c1ccccc1Cl)c1cccc(N(C)Cc2cnc[nH]2)c1
InChIInChI=1S/C22H25ClN4O/c1-16(2)13-27(22(28)20-9-4-5-10-21(20)23)19-8-6-7-18(11-19)26(3)14-17-12-24-15-25-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,25)
InChIKeyOONYYTZQUUEZTR-UHFFFAOYSA-N
XLogP5.00
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide (CID 167484683) is 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide is CC(C)CN(C(=O)c1ccccc1Cl)c1cccc(N(C)Cc2cnc[nH]2)c1.
What is the InChIKey of 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide?
The InChIKey is OONYYTZQUUEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-16(2)13-27(22(28)20-9-4-5-10-21(20)23)19-8-6-7-18(11-19)26(3)14-17-12-24-15-25-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,25).
What are the key properties of 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide?
2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide has a molecular weight of 396.92 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[1H-imidazol-5-ylmethyl(methyl)amino]phenyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 167484683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).