4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide

C24H29N3O4 — CID 42917997

IUPAC4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H29N3O4/c1-26(2)24(29)17-6-9-19(10-7-17)25-16-23(28)27-12-3-5-20(27)18-8-11-21-22(15-18)31-14-4-13-30-21/h6-11,15,20,25H,3-5,12-14,16H2,1-2H3
InChIKeyWMSIRXDNRLOPOH-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.33
Rot. Bonds5

About 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide

4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide (PubChem CID 42917997) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
PubChem CID42917997
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H29N3O4/c1-26(2)24(29)17-6-9-19(10-7-17)25-16-23(28)27-12-3-5-20(27)18-8-11-21-22(15-18)31-14-4-13-30-21/h6-11,15,20,25H,3-5,12-14,16H2,1-2H3
InChIKeyWMSIRXDNRLOPOH-UHFFFAOYSA-N
XLogP3.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 55896772
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 95156531
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 39984030
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 42954877
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
2-(4-bromo-2-methylanilino)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 55365250
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-piperidin-1-ylanilino)ethanone
CID 42897766
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
4-bromo-N-[3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 41202042
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2,3-dimethylcyclohexyl)amino]ethanone
CID 112796569
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 36673962
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide (CID 42917997) is 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide?
The InChIKey is WMSIRXDNRLOPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-26(2)24(29)17-6-9-19(10-7-17)25-16-23(28)27-12-3-5-20(27)18-8-11-21-22(15-18)31-14-4-13-30-21/h6-11,15,20,25H,3-5,12-14,16H2,1-2H3.
What are the key properties of 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide?
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide has a molecular weight of 423.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 42917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).