4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide

C22H23ClN4O2 — CID 37426519

IUPAC4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H23ClN4O2/c23-20-9-7-19(8-10-20)22(29)25-11-1-2-21(28)26-14-17-3-5-18(6-4-17)15-27-13-12-24-16-27/h3-10,12-13,16H,1-2,11,14-15H2,(H,25,29)(H,26,28)
InChIKeyKQHGPTCPPKBKEI-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.41
Rot. Bonds9

About 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide (PubChem CID 37426519) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide
PubChem CID37426519
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H23ClN4O2/c23-20-9-7-19(8-10-20)22(29)25-11-1-2-21(28)26-14-17-3-5-18(6-4-17)15-27-13-12-24-16-27/h3-10,12-13,16H,1-2,11,14-15H2,(H,25,29)(H,26,28)
InChIKeyKQHGPTCPPKBKEI-UHFFFAOYSA-N
XLogP3.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.41
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

N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 35859231
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
2-(4-chlorophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 34906705
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
2-(4-chlorobenzoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 37423336
4-(imidazol-1-ylmethyl)-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 100571968
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036
3-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylbenzamide
CID 37424570
N-[2-(dimethylamino)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46774109
4-chloro-N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]benzamide
CID 38400279
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 35859922
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide (CID 37426519) is 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide?
The InChIKey is KQHGPTCPPKBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-20-9-7-19(8-10-20)22(29)25-11-1-2-21(28)26-14-17-3-5-18(6-4-17)15-27-13-12-24-16-27/h3-10,12-13,16H,1-2,11,14-15H2,(H,25,29)(H,26,28).
What are the key properties of 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 37426519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).