4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide

C21H22BrN5O2 — CID 55924073

IUPAC4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Br)cc1)NCc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C21H22BrN5O2/c22-19-6-4-18(5-7-19)20(28)24-8-9-25-21(29)26-13-16-2-1-3-17(12-16)14-27-11-10-23-15-27/h1-7,10-12,15H,8-9,13-14H2,(H,24,28)(H2,25,26,29)
InChIKeyLGVXQWGZAQHQEQ-UHFFFAOYSA-N
MW456.34 g/mol
LogP2.92
Rot. Bonds8

About 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide

4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide (PubChem CID 55924073) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
PubChem CID55924073
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Br)cc1)NCc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C21H22BrN5O2/c22-19-6-4-18(5-7-19)20(28)24-8-9-25-21(29)26-13-16-2-1-3-17(12-16)14-27-11-10-23-15-27/h1-7,10-12,15H,8-9,13-14H2,(H,24,28)(H2,25,26,29)
InChIKeyLGVXQWGZAQHQEQ-UHFFFAOYSA-N
XLogP2.92
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
6-bromo-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 75395653
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918111
5-[(4-bromophenoxy)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 55853074
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 55747958
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 43917919
4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
CID 55769248
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95045519

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide (CID 55924073) is 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide is O=C(NCCNC(=O)c1ccc(Br)cc1)NCc1cccc(Cn2ccnc2)c1.
What is the InChIKey of 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
The InChIKey is LGVXQWGZAQHQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c22-19-6-4-18(5-7-19)20(28)24-8-9-25-21(29)26-13-16-2-1-3-17(12-16)14-27-11-10-23-15-27/h1-7,10-12,15H,8-9,13-14H2,(H,24,28)(H2,25,26,29).
What are the key properties of 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide?
4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide has a molecular weight of 456.34 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide is sourced from PubChem (CID 55924073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).