N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C20H24N2O4 — CID 34669940

IUPACN-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N2O4/c23-20(15-6-7-18-19(13-15)26-12-4-11-25-18)21-14-16(17-5-3-10-24-17)22-8-1-2-9-22/h3,5-7,10,13,16H,1-2,4,8-9,11-12,14H2,(H,21,23)/t16-/m1/s1
InChIKeyBJJOQAJPJCZNOA-MRXNPFEDSA-N
MW356.42 g/mol
LogP3.01
Rot. Bonds5

About N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 34669940) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID34669940
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24N2O4/c23-20(15-6-7-18-19(13-15)26-12-4-11-25-18)21-14-16(17-5-3-10-24-17)22-8-1-2-9-22/h3,5-7,10,13,16H,1-2,4,8-9,11-12,14H2,(H,21,23)/t16-/m1/s1
InChIKeyBJJOQAJPJCZNOA-MRXNPFEDSA-N
XLogP3.01
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 4780259
N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7217379
N-[(2R)-2-(furan-2-yl)-2-thiomorpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 124873929
5-chloro-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 41112953
3,4-dichloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7972696
4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
4-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4877480
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985069
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
CID 51291063
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-methylbenzamide
CID 26834257
3,4-diethoxy-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4807732
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 34669940) is N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is BJJOQAJPJCZNOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-20(15-6-7-18-19(13-15)26-12-4-11-25-18)21-14-16(17-5-3-10-24-17)22-8-1-2-9-22/h3,5-7,10,13,16H,1-2,4,8-9,11-12,14H2,(H,21,23)/t16-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 34669940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).