N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

C23H28N2O4 — CID 55799797

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc(C2CCCN2C(=O)NC(C)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C23H28N2O4/c1-16(17-9-10-21-22(15-17)29-13-5-12-28-21)24-23(26)25-11-4-8-20(25)18-6-3-7-19(14-18)27-2/h3,6-7,9-10,14-16,20H,4-5,8,11-13H2,1-2H3,(H,24,26)
InChIKeyBEOCWBMTHKHUSV-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.46
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 55799797) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID55799797
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc(C2CCCN2C(=O)NC(C)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C23H28N2O4/c1-16(17-9-10-21-22(15-17)29-13-5-12-28-21)24-23(26)25-11-4-8-20(25)18-6-3-7-19(14-18)27-2/h3,6-7,9-10,14-16,20H,4-5,8,11-13H2,1-2H3,(H,24,26)
InChIKeyBEOCWBMTHKHUSV-UHFFFAOYSA-N
XLogP4.46
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 55793974
2-(3-methoxyphenyl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
CID 146123500
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 52556394
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55683744
N-[1-(3-propan-2-yloxyphenyl)ethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 87006691
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
(2S)-2-(3-methoxyphenyl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]pyrrolidine-1-carboxamide
CID 94031022
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-phenylpyrrolidine-1-carboxamide
CID 55799582
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 92628171
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide (CID 55799797) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide is COc1cccc(C2CCCN2C(=O)NC(C)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is BEOCWBMTHKHUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16(17-9-10-21-22(15-17)29-13-5-12-28-21)24-23(26)25-11-4-8-20(25)18-6-3-7-19(14-18)27-2/h3,6-7,9-10,14-16,20H,4-5,8,11-13H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 55799797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).