N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide

C14H17N5O3 — CID 119584610

IUPACN-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
SMILESCC(CN)N(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O3/c1-10(8-15)17(2)14(20)11-3-4-12(13(7-11)19(21)22)18-6-5-16-9-18/h3-7,9-10H,8,15H2,1-2H3
InChIKeyWQNYNSHWWRMJHN-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.20
Rot. Bonds5

About N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide

N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide (PubChem CID 119584610) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
PubChem CID119584610
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC NameN-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
SMILESCC(CN)N(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O3/c1-10(8-15)17(2)14(20)11-3-4-12(13(7-11)19(21)22)18-6-5-16-9-18/h3-7,9-10H,8,15H2,1-2H3
InChIKeyWQNYNSHWWRMJHN-UHFFFAOYSA-N
XLogP1.20
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39280929
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474
N-(1-aminopropan-2-yl)-6-imidazol-1-yl-N-methylpyridine-3-carboxamide;dihydrochloride
CID 119584534
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide (CID 119584610) is N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide is CC(CN)N(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The InChIKey is WQNYNSHWWRMJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-10(8-15)17(2)14(20)11-3-4-12(13(7-11)19(21)22)18-6-5-16-9-18/h3-7,9-10H,8,15H2,1-2H3.
What are the key properties of N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide has a molecular weight of 303.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 119584610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).