N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide

C18H17ClN2O4 — CID 4106105

IUPACN-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CCNC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O4/c19-14-4-2-1-3-13(14)10-21-17(22)7-8-20-18(23)12-5-6-15-16(9-12)25-11-24-15/h1-6,9H,7-8,10-11H2,(H,20,23)(H,21,22)
InChIKeyOZKVRZRWKDDAFG-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.51
Rot. Bonds6

About N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide

N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4106105) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4106105
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC NameN-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CCNC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O4/c19-14-4-2-1-3-13(14)10-21-17(22)7-8-20-18(23)12-5-6-15-16(9-12)25-11-24-15/h1-6,9H,7-8,10-11H2,(H,20,23)(H,21,22)
InChIKeyOZKVRZRWKDDAFG-UHFFFAOYSA-N
XLogP2.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
N-[2-[4-(2-chlorophenoxy)butanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108541794
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109021441
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 4789099
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975
N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535764
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[2-(N-acetyl-2,6-dichloroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113063804
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 25295476
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide (CID 4106105) is N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide is O=C(CCNC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1Cl.
What is the InChIKey of N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OZKVRZRWKDDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-14-4-2-1-3-13(14)10-21-17(22)7-8-20-18(23)12-5-6-15-16(9-12)25-11-24-15/h1-6,9H,7-8,10-11H2,(H,20,23)(H,21,22).
What are the key properties of N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 360.80 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4106105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).