N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride

C15H21ClN2O3 — CID 119307661

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C15H20N2O3.ClH/c18-15(12-3-1-6-16-12)17-10-11-4-5-13-14(9-11)20-8-2-7-19-13;/h4-5,9,12,16H,1-3,6-8,10H2,(H,17,18);1H
InChIKeyIEXVOPWLNOFZDI-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.64
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119307661) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119307661
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C15H20N2O3.ClH/c18-15(12-3-1-6-16-12)17-10-11-4-5-13-14(9-11)20-8-2-7-19-13;/h4-5,9,12,16H,1-3,6-8,10H2,(H,17,18);1H
InChIKeyIEXVOPWLNOFZDI-UHFFFAOYSA-N
XLogP1.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119268706
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)morpholine-3-carboxamide;hydrochloride
CID 119756162
N-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119308776
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxamide
CID 119307672
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120626507
N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82495808
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 110012377
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 119307661) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCc1ccc2c(c1)OCCCO2)C1CCCN1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is IEXVOPWLNOFZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c18-15(12-3-1-6-16-12)17-10-11-4-5-13-14(9-11)20-8-2-7-19-13;/h4-5,9,12,16H,1-3,6-8,10H2,(H,17,18);1H.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119307661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).