1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C19H27N5O — CID 75377529

IUPAC1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCc1nccn1CCCNC(=O)N1Cc2ccccc2N(C)CC1C
InChIInChI=1S/C19H27N5O/c1-15-13-22(3)18-8-5-4-7-17(18)14-24(15)19(25)21-9-6-11-23-12-10-20-16(23)2/h4-5,7-8,10,12,15H,6,9,11,13-14H2,1-3H3,(H,21,25)
InChIKeyJBOKPYFOZBRGFS-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.63
Rot. Bonds4

About 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 75377529) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID75377529
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCc1nccn1CCCNC(=O)N1Cc2ccccc2N(C)CC1C
InChIInChI=1S/C19H27N5O/c1-15-13-22(3)18-8-5-4-7-17(18)14-24(15)19(25)21-9-6-11-23-12-10-20-16(23)2/h4-5,7-8,10,12,15H,6,9,11,13-14H2,1-3H3,(H,21,25)
InChIKeyJBOKPYFOZBRGFS-UHFFFAOYSA-N
XLogP2.63
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 97094696
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71860195
3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 71975547
(3R)-N-[(1-cyclopropyltetrazol-5-yl)methyl]-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 96995558
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903029
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 55958214
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 126785115
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
CID 120565781
N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(2-methylimidazol-1-yl)propanamide
CID 91782036
(3R)-1,3-dimethyl-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 129422245

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 75377529) is 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is Cc1nccn1CCCNC(=O)N1Cc2ccccc2N(C)CC1C.
What is the InChIKey of 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is JBOKPYFOZBRGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-15-13-22(3)18-8-5-4-7-17(18)14-24(15)19(25)21-9-6-11-23-12-10-20-16(23)2/h4-5,7-8,10,12,15H,6,9,11,13-14H2,1-3H3,(H,21,25).
What are the key properties of 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 75377529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).