3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide

C19H28N4O2 — CID 119045535

IUPAC3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2cccc(N3CCCC3)c2)CC1=O
InChIInChI=1S/C19H28N4O2/c1-2-9-22-12-6-13-23(15-18(22)24)19(25)20-16-7-5-8-17(14-16)21-10-3-4-11-21/h5,7-8,14H,2-4,6,9-13,15H2,1H3,(H,20,25)
InChIKeyOXIARMFFAPLYKI-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.76
Rot. Bonds4

About 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide

3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 119045535) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID119045535
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2cccc(N3CCCC3)c2)CC1=O
InChIInChI=1S/C19H28N4O2/c1-2-9-22-12-6-13-23(15-18(22)24)19(25)20-16-7-5-8-17(14-16)21-10-3-4-11-21/h5,7-8,14H,2-4,6,9-13,15H2,1H3,(H,20,25)
InChIKeyOXIARMFFAPLYKI-UHFFFAOYSA-N
XLogP2.76
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)phenyl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 119045554
2-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 54862520
methyl N-(3-piperidin-1-ylphenyl)carbamate
CID 110362130
ethyl 4-oxo-4-(3-pyrrolidin-1-ylanilino)butanoate
CID 61062260
3-[3-(azepan-1-yl)phenyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111453660
3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylpiperazine-1-carboxamide
CID 50831233
2-chloro-N-(3-piperidin-1-ylphenyl)acetamide
CID 43822445
2-amino-N-[3-(azepan-1-yl)phenyl]acetamide
CID 119892163
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
N-(3-pyrrol-1-ylphenyl)azocane-1-carboxamide
CID 56584263
(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 95766947
N-[3-(azepan-1-yl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704662

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide (CID 119045535) is 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide is CCCN1CCCN(C(=O)Nc2cccc(N3CCCC3)c2)CC1=O.
What is the InChIKey of 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is OXIARMFFAPLYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-2-9-22-12-6-13-23(15-18(22)24)19(25)20-16-7-5-8-17(14-16)21-10-3-4-11-21/h5,7-8,14H,2-4,6,9-13,15H2,1H3,(H,20,25).
What are the key properties of 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide?
3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119045535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).