N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide

C17H31N3O2 — CID 75370112

IUPACN-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCC(N2CCCC2)C1)C1CCCO1
InChIInChI=1S/C17H31N3O2/c1-14(16-8-6-12-22-16)18-17(21)20-11-3-2-7-15(13-20)19-9-4-5-10-19/h14-16H,2-13H2,1H3,(H,18,21)
InChIKeyJJFVBYBJEQHYBV-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.21
Rot. Bonds3

About N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide

N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide (PubChem CID 75370112) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
PubChem CID75370112
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC NameN-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCC(N2CCCC2)C1)C1CCCO1
InChIInChI=1S/C17H31N3O2/c1-14(16-8-6-12-22-16)18-17(21)20-11-3-2-7-15(13-20)19-9-4-5-10-19/h14-16H,2-13H2,1H3,(H,18,21)
InChIKeyJJFVBYBJEQHYBV-UHFFFAOYSA-N
XLogP2.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[1-(oxolan-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119882
(3R)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]-3-pyrrolidin-1-ylazepane-1-carboxamide
CID 97211788
(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 124777449
tert-butyl N-[(3R)-1-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]piperidin-3-yl]carbamate
CID 124831975
4-(4-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]piperazine-1-carboxamide
CID 134006673
N-[1-(oxolan-2-yl)ethyl]cyclopropanecarboxamide
CID 17330465
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606
N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
CID 75375373
(3S)-3-(1,3-benzoxazol-2-yl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 94031409
4-(3-methylphenyl)-N-[1-(oxolan-2-yl)ethyl]piperazine-1-carboxamide
CID 134006709
1-methylsulfonyl-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]piperidine-4-carboxamide
CID 35250271
(2S)-2-(hydroxymethyl)-N-[1-(oxolan-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 111427958

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The IUPAC name of N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide (CID 75370112) is N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide.
What is the SMILES notation for N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The canonical SMILES for N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide is CC(NC(=O)N1CCCCC(N2CCCC2)C1)C1CCCO1.
What is the InChIKey of N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The InChIKey is JJFVBYBJEQHYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-14(16-8-6-12-22-16)18-17(21)20-11-3-2-7-15(13-20)19-9-4-5-10-19/h14-16H,2-13H2,1H3,(H,18,21).
What are the key properties of N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide is sourced from PubChem (CID 75370112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).