(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C18H18ClNO2 — CID 9092926

IUPAC(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H18ClNO2/c1-12-4-2-3-5-13(12)10-20-18(21)15-8-14-9-16(19)6-7-17(14)22-11-15/h2-7,9,15H,8,10-11H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyYCYFFSAWFPQFFF-HNNXBMFYSA-N
MW315.80 g/mol
LogP3.52
Rot. Bonds3

About (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 9092926) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID9092926
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H18ClNO2/c1-12-4-2-3-5-13(12)10-20-18(21)15-8-14-9-16(19)6-7-17(14)22-11-15/h2-7,9,15H,8,10-11H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyYCYFFSAWFPQFFF-HNNXBMFYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091285
(3S)-N-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9244994
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9088165
6-chloro-N-[2-(ethylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119438781
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
(3S)-6-chloro-N'-(2-chlorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870253
(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94122493
(3R)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51546919

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 9092926) is (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is YCYFFSAWFPQFFF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12-4-2-3-5-13(12)10-20-18(21)15-8-14-9-16(19)6-7-17(14)22-11-15/h2-7,9,15H,8,10-11H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 315.80 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 9092926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).