N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide

C12H14ClNO4 — CID 114154989

IUPACN-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOCC(CCl)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-16-6-9(5-13)14-12(15)8-2-3-10-11(4-8)18-7-17-10/h2-4,9H,5-7H2,1H3,(H,14,15)
InChIKeyWSDIIPYFWWVLAY-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.40
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide

N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 114154989) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID114154989
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOCC(CCl)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-16-6-9(5-13)14-12(15)8-2-3-10-11(4-8)18-7-17-10/h2-4,9H,5-7H2,1H3,(H,14,15)
InChIKeyWSDIIPYFWWVLAY-UHFFFAOYSA-N
XLogP1.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106152620
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
3,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183248
3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)benzamide
CID 118785915
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 114154989) is N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide is COCC(CCl)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is WSDIIPYFWWVLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-16-6-9(5-13)14-12(15)8-2-3-10-11(4-8)18-7-17-10/h2-4,9H,5-7H2,1H3,(H,14,15).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 271.70 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 114154989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).