N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide

C21H31N3O3 — CID 19243474

IUPACN,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide
SMILESCCCCN(CCCC)C(=O)CN1C(=O)C(C)CN(C=O)c2ccccc21
InChIInChI=1S/C21H31N3O3/c1-4-6-12-22(13-7-5-2)20(26)15-24-19-11-9-8-10-18(19)23(16-25)14-17(3)21(24)27/h8-11,16-17H,4-7,12-15H2,1-3H3
InChIKeyZDNBKLOEOFYMHS-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.06
Rot. Bonds9

About N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide

N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide (PubChem CID 19243474) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide
PubChem CID19243474
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide
SMILESCCCCN(CCCC)C(=O)CN1C(=O)C(C)CN(C=O)c2ccccc21
InChIInChI=1S/C21H31N3O3/c1-4-6-12-22(13-7-5-2)20(26)15-24-19-11-9-8-10-18(19)23(16-25)14-17(3)21(24)27/h8-11,16-17H,4-7,12-15H2,1-3H3
InChIKeyZDNBKLOEOFYMHS-UHFFFAOYSA-N
XLogP3.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide
CID 19243480
3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243459
3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 73403160
3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243546
5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243562
(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 40899873
3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243519
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243531
5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243534
5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243542
2-(1-benzoyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)-N,N-bis(2-methylpropyl)acetamide
CID 19243644
5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243513

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide?
The IUPAC name of N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide (CID 19243474) is N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide?
The canonical SMILES for N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide is CCCCN(CCCC)C(=O)CN1C(=O)C(C)CN(C=O)c2ccccc21.
What is the InChIKey of N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide?
The InChIKey is ZDNBKLOEOFYMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-6-12-22(13-7-5-2)20(26)15-24-19-11-9-8-10-18(19)23(16-25)14-17(3)21(24)27/h8-11,16-17H,4-7,12-15H2,1-3H3.
What are the key properties of N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide?
N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide has a molecular weight of 373.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 19243474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).