4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide

C21H32N4O2 — CID 87054740

IUPAC4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)CNC(=O)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H32N4O2/c1-17(2)15-22-21(27)24-11-6-10-23(13-14-24)19-9-12-25(20(19)26)16-18-7-4-3-5-8-18/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,22,27)
InChIKeyQWEZYSCYNVWPEX-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.16
Rot. Bonds5

About 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide

4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 87054740) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID87054740
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)CNC(=O)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H32N4O2/c1-17(2)15-22-21(27)24-11-6-10-23(13-14-24)19-9-12-25(20(19)26)16-18-7-4-3-5-8-18/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,22,27)
InChIKeyQWEZYSCYNVWPEX-UHFFFAOYSA-N
XLogP2.16
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide (CID 87054740) is 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide is CC(C)CNC(=O)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QWEZYSCYNVWPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-17(2)15-22-21(27)24-11-6-10-23(13-14-24)19-9-12-25(20(19)26)16-18-7-4-3-5-8-18/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,22,27).
What are the key properties of 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-2-oxopyrrolidin-3-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87054740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).