N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

C25H30N2O4 — CID 158070320

IUPACN-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1CN.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H24N2O4.3H2/c1-29-21-9-7-18(13-20(21)19-5-3-2-4-16(19)14-26)27-24(28)25(10-11-25)17-6-8-22-23(12-17)31-15-30-22;;;/h2-9,12-13H,10-11,14-15,26H2,1H3,(H,27,28);3*1H
InChIKeyFLSZISCFUSINOZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.96
Rot. Bonds6

About N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158070320) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID158070320
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1CN.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H24N2O4.3H2/c1-29-21-9-7-18(13-20(21)19-5-3-2-4-16(19)14-26)27-24(28)25(10-11-25)17-6-8-22-23(12-17)31-15-30-22;;;/h2-9,12-13H,10-11,14-15,26H2,1H3,(H,27,28);3*1H
InChIKeyFLSZISCFUSINOZ-UHFFFAOYSA-N
XLogP4.96
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methoxyphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 162131419
CID 59256231
CID 59256231
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[2-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206486
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methoxyphenyl]-N,N-dimethylbenzamide
CID 59206018
1-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylpyrrol-1-yl)-4-methoxyphenyl]cyclopropane-1-carboxamide
CID 59206689
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206670
N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159275568
2-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-1,3-dihydroindene-2-carboxamide
CID 100782978
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[4-methoxy-3-[4-[(Z)-pent-2-en-3-yl]sulfonylphenyl]phenyl]cyclopropane-1-carboxamide
CID 71034924
1-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206876
1-(1,3-benzodioxol-5-yl)-N-[4-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206062

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 158070320) is N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is COc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccccc1CN.[H][H].[H][H].[H][H].
What is the InChIKey of N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is FLSZISCFUSINOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4.3H2/c1-29-21-9-7-18(13-20(21)19-5-3-2-4-16(19)14-26)27-24(28)25(10-11-25)17-6-8-22-23(12-17)31-15-30-22;;;/h2-9,12-13H,10-11,14-15,26H2,1H3,(H,27,28);3*1H.
What are the key properties of N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 422.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158070320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).