N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide

C22H22N4O3 — CID 60584327

IUPACN-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C22H22N4O3/c27-22(25(15-18-7-4-8-18)14-17-5-2-1-3-6-17)19-9-10-20(21(13-19)26(28)29)24-12-11-23-16-24/h1-3,5-6,9-13,16,18H,4,7-8,14-15H2
InChIKeyXBQYQFVZDAPSST-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.22
Rot. Bonds7

About N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide

N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 60584327) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID60584327
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C22H22N4O3/c27-22(25(15-18-7-4-8-18)14-17-5-2-1-3-6-17)19-9-10-20(21(13-19)26(28)29)24-12-11-23-16-24/h1-3,5-6,9-13,16,18H,4,7-8,14-15H2
InChIKeyXBQYQFVZDAPSST-UHFFFAOYSA-N
XLogP4.22
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39280929
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460
N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide
CID 78813527

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide (CID 60584327) is N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide is O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N(Cc1ccccc1)CC1CCC1.
What is the InChIKey of N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is XBQYQFVZDAPSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(25(15-18-7-4-8-18)14-17-5-2-1-3-6-17)19-9-10-20(21(13-19)26(28)29)24-12-11-23-16-24/h1-3,5-6,9-13,16,18H,4,7-8,14-15H2.
What are the key properties of N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide?
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 390.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 60584327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).