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

C24H23ClN2O3 — CID 159275568

IUPACN-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESNCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)cc1.[H][H]
InChIInChI=1S/C24H21ClN2O3.H2/c25-20-7-6-18(12-19(20)16-3-1-15(13-26)2-4-16)27-23(28)24(9-10-24)17-5-8-21-22(11-17)30-14-29-21;/h1-8,11-12H,9-10,13-14,26H2,(H,27,28);1H
InChIKeyKYGLICVWNCSNPP-UHFFFAOYSA-N
MW422.91 g/mol
LogP5.11
Rot. Bonds5

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

N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159275568) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID159275568
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC NameN-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESNCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)cc1.[H][H]
InChIInChI=1S/C24H21ClN2O3.H2/c25-20-7-6-18(12-19(20)16-3-1-15(13-26)2-4-16)27-23(28)24(9-10-24)17-5-8-21-22(11-17)30-14-29-21;/h1-8,11-12H,9-10,13-14,26H2,(H,27,28);1H
InChIKeyKYGLICVWNCSNPP-UHFFFAOYSA-N
XLogP5.11
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206959
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206353
1-(1,3-benzodioxol-5-yl)-N-[4-fluoro-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206232
N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157237884
N-[3-(3-amino-4-methylphenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159139992
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159855045
N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158070320
1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158134694
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157179186
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen
CID 158648339

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 159275568) is N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is NCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)cc1.[H][H].
What is the InChIKey of N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is KYGLICVWNCSNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3.H2/c25-20-7-6-18(12-19(20)16-3-1-15(13-26)2-4-16)27-23(28)24(9-10-24)17-5-8-21-22(11-17)30-14-29-21;/h1-8,11-12H,9-10,13-14,26H2,(H,27,28);1H.
What are the key properties of N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 422.91 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159275568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).