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

C25H31N3O3 — CID 157237884

IUPACN-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1c(-c2ccc(CN)cc2)cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H25N3O3.3H2/c1-15-16(2)23(27-13-20(15)18-5-3-17(12-26)4-6-18)28-24(29)25(9-10-25)19-7-8-21-22(11-19)31-14-30-21;;;/h3-8,11,13H,9-10,12,14,26H2,1-2H3,(H,27,28,29);3*1H
InChIKeyAUVUUNDEXZRTAA-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.96
Rot. Bonds5

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

N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 157237884) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID157237884
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1c(-c2ccc(CN)cc2)cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H25N3O3.3H2/c1-15-16(2)23(27-13-20(15)18-5-3-17(12-26)4-6-18)28-24(29)25(9-10-25)19-7-8-21-22(11-19)31-14-30-21;;;/h3-8,11,13H,9-10,12,14,26H2,1-2H3,(H,27,28,29);3*1H
InChIKeyAUVUUNDEXZRTAA-UHFFFAOYSA-N
XLogP4.96
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166054
3-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4,5-dimethyl-3-pyridinyl]-N,N-dimethylbenzamide
CID 59166187
1-(1,3-benzodioxol-5-yl)-N-[5-[3-(dimethylsulfamoyl)phenyl]-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166188
N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159275568
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161083275
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(2-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159596366
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
CID 59256117
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
CID 58347190
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-[3-(methylaminomethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129055768
1-(1,3-benzodioxol-5-yl)-N-[5-[2-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166240
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344841
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide
CID 59206718

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 157237884) is N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is Cc1c(-c2ccc(CN)cc2)cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.[H][H].[H][H].[H][H].
What is the InChIKey of N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is AUVUUNDEXZRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.3H2/c1-15-16(2)23(27-13-20(15)18-5-3-17(12-26)4-6-18)28-24(29)25(9-10-25)19-7-8-21-22(11-19)31-14-30-21;;;/h3-8,11,13H,9-10,12,14,26H2,1-2H3,(H,27,28,29);3*1H.
What are the key properties of N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 421.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 157237884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).