3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide

C27H26N2O4 — CID 59206208

IUPAC3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide
SMILESCc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1NC(=O)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H26N2O4/c1-17-7-8-19(18-5-4-6-20(13-18)25(30)29(2)3)14-22(17)28-26(31)27(11-12-27)21-9-10-23-24(15-21)33-16-32-23/h4-10,13-15H,11-12,16H2,1-3H3,(H,28,31)
InChIKeyLDZNHHQYTNMQCA-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.76
Rot. Bonds5

About 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide

3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide (PubChem CID 59206208) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide
PubChem CID59206208
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide
SMILESCc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1NC(=O)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H26N2O4/c1-17-7-8-19(18-5-4-6-20(13-18)25(30)29(2)3)14-22(17)28-26(31)27(11-12-27)21-9-10-23-24(15-21)33-16-32-23/h4-10,13-15H,11-12,16H2,1-3H3,(H,28,31)
InChIKeyLDZNHHQYTNMQCA-UHFFFAOYSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-methyl-5-(4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206827
3-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzamide
CID 59166187
CID 59206260
CID 59206260
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methoxyphenyl]-N,N-dimethylbenzamide
CID 59206018
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide
CID 59206428
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methoxyphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 162131419
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid
CID 59206490
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(trifluoromethoxy)phenyl]-N,N-dimethylbenzamide
CID 59206710
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-phenylphenyl)cyclopropane-1-carboxamide
CID 59206321
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
CID 59256117
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
CID 59205934

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide (CID 59206208) is 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide is Cc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1NC(=O)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide?
The InChIKey is LDZNHHQYTNMQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-7-8-19(18-5-4-6-20(13-18)25(30)29(2)3)14-22(17)28-26(31)27(11-12-27)21-9-10-23-24(15-21)33-16-32-23/h4-10,13-15H,11-12,16H2,1-3H3,(H,28,31).
What are the key properties of 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide?
3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59206208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).