2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide

C17H23N3O4 — CID 39377848

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C17H23N3O4/c1-11(2)24-9-5-8-18-15(21)10-14-17(23)19-13-7-4-3-6-12(13)16(22)20-14/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyMZHFKJDYURPYLM-AWEZNQCLSA-N
MW333.39 g/mol
LogP1.06
Rot. Bonds7

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 39377848) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID39377848
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C17H23N3O4/c1-11(2)24-9-5-8-18-15(21)10-14-17(23)19-13-7-4-3-6-12(13)16(22)20-14/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyMZHFKJDYURPYLM-AWEZNQCLSA-N
XLogP1.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.06
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

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 51841888
methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,3-diphenylpropyl)acetamide
CID 51842003
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 39378099
N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-phenylethyl)acetamide
CID 75465794
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 110210061
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 127253065
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]acetamide
CID 135639814
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 71826971
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51842358
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 51833856

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide (CID 39377848) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is MZHFKJDYURPYLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(2)24-9-5-8-18-15(21)10-14-17(23)19-13-7-4-3-6-12(13)16(22)20-14/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 333.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 39377848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).