(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate

C18H23N3O4 — CID 72527776

IUPAC(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate
SMILESO=C(NC1CCCCN(Cc2ccccc2)C1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H23N3O4/c22-16-9-10-17(23)21(16)25-18(24)19-15-8-4-5-11-20(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,19,24)
InChIKeyPRTBVHUWYSSDHA-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.83
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate

(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate (PubChem CID 72527776) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate
PubChem CID72527776
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate
SMILESO=C(NC1CCCCN(Cc2ccccc2)C1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H23N3O4/c22-16-9-10-17(23)21(16)25-18(24)19-15-8-4-5-11-20(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,19,24)
InChIKeyPRTBVHUWYSSDHA-UHFFFAOYSA-N
XLogP1.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59142710
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
(3S)-N-[(3R)-1-benzylpiperidin-3-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95136177
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
2-[(1-benzylpiperidin-3-yl)sulfamoyl]acetic acid
CID 64590673
1-benzyl-N-(cyclopropylmethyl)azepan-3-amine
CID 83488648
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate (CID 72527776) is (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate is O=C(NC1CCCCN(Cc2ccccc2)C1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate?
The InChIKey is PRTBVHUWYSSDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-16-9-10-17(23)21(16)25-18(24)19-15-8-4-5-11-20(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,19,24).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate?
(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate has a molecular weight of 345.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate is sourced from PubChem (CID 72527776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).