N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C15H20N2O4 — CID 120943158

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCC1CNCC1O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20N2O4/c18-12-9-16-7-11(12)8-17-15(19)10-2-3-13-14(6-10)21-5-1-4-20-13/h2-3,6,11-12,16,18H,1,4-5,7-9H2,(H,17,19)
InChIKeyKCSNQWRMRGZMSU-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.16
Rot. Bonds3

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 120943158) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID120943158
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NCC1CNCC1O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20N2O4/c18-12-9-16-7-11(12)8-17-15(19)10-2-3-13-14(6-10)21-5-1-4-20-13/h2-3,6,11-12,16,18H,1,4-5,7-9H2,(H,17,19)
InChIKeyKCSNQWRMRGZMSU-UHFFFAOYSA-N
XLogP0.16
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 120944561
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120944095
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313884
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
CID 120944955
N-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 119558128
N-[(3-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 114699978
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
3-bromo-4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120943825
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120943497
3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
CID 66165831
4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 120947929

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 120943158) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NCC1CNCC1O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is KCSNQWRMRGZMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-12-9-16-7-11(12)8-17-15(19)10-2-3-13-14(6-10)21-5-1-4-20-13/h2-3,6,11-12,16,18H,1,4-5,7-9H2,(H,17,19).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 120943158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).