4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide

C32H29N3O4 — CID 90108256

IUPAC4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc(C(=O)NCCc2ccccn2)ccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C32H29N3O4/c1-21-17-23(30(36)34-16-12-25-6-2-3-15-33-25)8-10-27(21)22-5-4-7-26(18-22)35-31(37)32(13-14-32)24-9-11-28-29(19-24)39-20-38-28/h2-11,15,17-19H,12-14,16,20H2,1H3,(H,34,36)(H,35,37)
InChIKeyUFZMFBXBEVKZKM-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.43
Rot. Bonds8

About 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide

4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 90108256) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID90108256
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc(C(=O)NCCc2ccccn2)ccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C32H29N3O4/c1-21-17-23(30(36)34-16-12-25-6-2-3-15-33-25)8-10-27(21)22-5-4-7-26(18-22)35-31(37)32(13-14-32)24-9-11-28-29(19-24)39-20-38-28/h2-11,15,17-19H,12-14,16,20H2,1H3,(H,34,36)(H,35,37)
InChIKeyUFZMFBXBEVKZKM-UHFFFAOYSA-N
XLogP5.43
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
CID 10321387
N-[2-(dimethylamino)ethyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-21-carboxamide
CID 10253038
2-Ethyl-3'',4''-dimethoxy-biphenyl-4-carboxylic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14570105
(R)-3',4'-dimethoxy-2-(2-propenyl)-N-[1-methyl-4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570107
(R)-3',4'-Dimethoxy-2-propyl-N-[1-methyl-4-(3-Pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570109
2-Butyl-3'',4''-dimethoxy-biphenyl-4-carboxylic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14570112
16,17-dimethoxy-N-methyl-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
CID 44156955
Hydroxylethylamine scaffold 92
CID 6539336
Cathepsin Inhibitor, Column 3 Row 2
CID 71463529
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide
CID 3239264
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 3241850
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]acetamide
CID 5308290

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 90108256) is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide is Cc1cc(C(=O)NCCc2ccccn2)ccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is UFZMFBXBEVKZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-21-17-23(30(36)34-16-12-25-6-2-3-15-33-25)8-10-27(21)22-5-4-7-26(18-22)35-31(37)32(13-14-32)24-9-11-28-29(19-24)39-20-38-28/h2-11,15,17-19H,12-14,16,20H2,1H3,(H,34,36)(H,35,37).
What are the key properties of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 519.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 90108256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).