1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide

C28H25ClN2O5 — CID 59206353

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)cc1)N1CCOCC1
InChIInChI=1S/C28H25ClN2O5/c29-23-7-6-21(30-27(33)28(9-10-28)20-5-8-24-25(15-20)36-17-35-24)16-22(23)18-1-3-19(4-2-18)26(32)31-11-13-34-14-12-31/h1-8,15-16H,9-14,17H2,(H,30,33)
InChIKeyICLWRHDBDDVEOV-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.88
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59206353) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID59206353
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)cc1)N1CCOCC1
InChIInChI=1S/C28H25ClN2O5/c29-23-7-6-21(30-27(33)28(9-10-28)20-5-8-24-25(15-20)36-17-35-24)16-22(23)18-1-3-19(4-2-18)26(32)31-11-13-34-14-12-31/h1-8,15-16H,9-14,17H2,(H,30,33)
InChIKeyICLWRHDBDDVEOV-UHFFFAOYSA-N
XLogP4.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206999
N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159275568
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide
CID 59206168
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide
CID 59206570
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162112411
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
CID 59205934
N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206959
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 59207036
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160849302
4-[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206722

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 59206353) is 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide is O=C(c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)cc1)N1CCOCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is ICLWRHDBDDVEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c29-23-7-6-21(30-27(33)28(9-10-28)20-5-8-24-25(15-20)36-17-35-24)16-22(23)18-1-3-19(4-2-18)26(32)31-11-13-34-14-12-31/h1-8,15-16H,9-14,17H2,(H,30,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 504.97 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).