N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide

C18H17ClN2O4 — CID 18161939

IUPACN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O4/c1-11(21-18(23)13-4-2-3-5-14(13)19)17(22)20-9-12-6-7-15-16(8-12)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyWQKTUBDZZRCDPC-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.50
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide

N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide (PubChem CID 18161939) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
PubChem CID18161939
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O4/c1-11(21-18(23)13-4-2-3-5-14(13)19)17(22)20-9-12-6-7-15-16(8-12)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyWQKTUBDZZRCDPC-UHFFFAOYSA-N
XLogP2.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4303298
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
2-chloro-N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 18161250
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 110348411
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide (CID 18161939) is N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide is CC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide?
The InChIKey is WQKTUBDZZRCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11(21-18(23)13-4-2-3-5-14(13)19)17(22)20-9-12-6-7-15-16(8-12)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide?
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide has a molecular weight of 360.80 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 18161939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).