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

C24H21ClN2O3 — CID 59206959

IUPACN-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESNCc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)c1
InChIInChI=1S/C24H21ClN2O3/c25-20-6-5-18(12-19(20)16-3-1-2-15(10-16)13-26)27-23(28)24(8-9-24)17-4-7-21-22(11-17)30-14-29-21/h1-7,10-12H,8-9,13-14,26H2,(H,27,28)
InChIKeyKGIVNEFFAOSGIN-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.86
Rot. Bonds5

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

N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59206959) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59206959
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC NameN-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESNCc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)c1
InChIInChI=1S/C24H21ClN2O3/c25-20-6-5-18(12-19(20)16-3-1-2-15(10-16)13-26)27-23(28)24(8-9-24)17-4-7-21-22(11-17)30-14-29-21/h1-7,10-12H,8-9,13-14,26H2,(H,27,28)
InChIKeyKGIVNEFFAOSGIN-UHFFFAOYSA-N
XLogP4.86
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206353
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
CID 160727208
CID 59206045
CID 59206045
1-(1,3-benzodioxol-5-yl)-N-[4-fluoro-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206232
CID 59206976
CID 59206976
1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-4-ethylphenyl]cyclopropane-1-carboxamide
CID 59206290
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206670
N-[3-[2-(aminomethyl)phenyl]-4-methoxyphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158070320
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-methyl-4-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159905939

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59206959) is N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is NCc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2Cl)c1.
What is the InChIKey of N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is KGIVNEFFAOSGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c25-20-6-5-18(12-19(20)16-3-1-2-15(10-16)13-26)27-23(28)24(8-9-24)17-4-7-21-22(11-17)30-14-29-21/h1-7,10-12H,8-9,13-14,26H2,(H,27,28).
What are the key properties of N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59206959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).