2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide

C18H18ClNO2 — CID 90635647

IUPAC2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO2/c1-20(18(21)16-8-4-5-9-17(16)19)11-15-10-13-6-2-3-7-14(13)12-22-15/h2-9,15H,10-12H2,1H3
InChIKeyJFRZCQAMVUFCRD-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.55
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide

2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide (PubChem CID 90635647) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
PubChem CID90635647
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H18ClNO2/c1-20(18(21)16-8-4-5-9-17(16)19)11-15-10-13-6-2-3-7-14(13)12-22-15/h2-9,15H,10-12H2,1H3
InChIKeyJFRZCQAMVUFCRD-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 90635835
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethylpropanamide
CID 90635601
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,2-diphenylacetamide
CID 90635704
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 90635671
3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635868
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 91626554
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyloxolane-3-carboxamide
CID 90635825
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-6-oxo-1H-pyridazine-3-carboxamide
CID 91626560
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide
CID 90635760
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide
CID 100752083
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
CID 100752197

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide (CID 90635647) is 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide is CN(CC1Cc2ccccc2CO1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide?
The InChIKey is JFRZCQAMVUFCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-20(18(21)16-8-4-5-9-17(16)19)11-15-10-13-6-2-3-7-14(13)12-22-15/h2-9,15H,10-12H2,1H3.
What are the key properties of 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide?
2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide has a molecular weight of 315.80 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 90635647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).