cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

C19H18ClNO3 — CID 96564797

IUPACcis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18ClNO3/c1-11-15(20)3-2-4-16(11)21-19(22)14-10-13(14)12-5-6-17-18(9-12)24-8-7-23-17/h2-6,9,13-14H,7-8,10H2,1H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyMWMQZXLBQXQFBQ-KBPBESRZSA-N
MW343.81 g/mol
LogP4.16
Rot. Bonds3

About cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (PubChem CID 96564797) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
PubChem CID96564797
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Namecis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18ClNO3/c1-11-15(20)3-2-4-16(11)21-19(22)14-10-13(14)12-5-6-17-18(9-12)24-8-7-23-17/h2-6,9,13-14H,7-8,10H2,1H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyMWMQZXLBQXQFBQ-KBPBESRZSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(3-chloro-2-methylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143023
N-(2-aminophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119422715
cis-(1R,2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564776
trans-(1R,2R)-N-(2-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 124588385
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 119618941
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide
CID 52990294
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
N-(2-amino-5-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119421668
cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564771
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96564617
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (CID 96564797) is cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is Cc1c(Cl)cccc1NC(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
The InChIKey is MWMQZXLBQXQFBQ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-11-15(20)3-2-4-16(11)21-19(22)14-10-13(14)12-5-6-17-18(9-12)24-8-7-23-17/h2-6,9,13-14H,7-8,10H2,1H3,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 343.81 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 96564797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).