N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

C23H27ClN2O4 — CID 86944576

IUPACN-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESCOc1ccc(Cl)cc1N1CCC(NC(=O)CCc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C23H27ClN2O4/c1-28-20-7-5-17(24)14-19(20)26-10-9-18(15-26)25-23(27)8-4-16-3-6-21-22(13-16)30-12-2-11-29-21/h3,5-7,13-14,18H,2,4,8-12,15H2,1H3,(H,25,27)
InChIKeyDHBDGBSEUWZJMC-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.84
Rot. Bonds6

About N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (PubChem CID 86944576) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
PubChem CID86944576
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC NameN-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESCOc1ccc(Cl)cc1N1CCC(NC(=O)CCc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C23H27ClN2O4/c1-28-20-7-5-17(24)14-19(20)26-10-9-18(15-26)25-23(27)8-4-16-3-6-21-22(13-16)30-12-2-11-29-21/h3,5-7,13-14,18H,2,4,8-12,15H2,1H3,(H,25,27)
InChIKeyDHBDGBSEUWZJMC-UHFFFAOYSA-N
XLogP3.84
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944672
2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119873204
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
CID 119873197
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110922757
3-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]butanamide
CID 119873215
4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133774
3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111916961
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119873218
N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
CID 124605853
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
3-(3-chloro-4-methoxyphenyl)-N-(1-phenylpiperidin-4-yl)propanamide
CID 60566295

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (CID 86944576) is N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.
What is the SMILES notation for N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The canonical SMILES for N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is COc1ccc(Cl)cc1N1CCC(NC(=O)CCc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The InChIKey is DHBDGBSEUWZJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-28-20-7-5-17(24)14-19(20)26-10-9-18(15-26)25-23(27)8-4-16-3-6-21-22(13-16)30-12-2-11-29-21/h3,5-7,13-14,18H,2,4,8-12,15H2,1H3,(H,25,27).
What are the key properties of N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide has a molecular weight of 430.93 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is sourced from PubChem (CID 86944576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).