N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide

C18H20ClN3O — CID 119921091

IUPACN-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1CCNCc2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-13-15(19)6-4-7-16(13)21-18(23)12-22-10-9-20-11-14-5-2-3-8-17(14)22/h2-8,20H,9-12H2,1H3,(H,21,23)
InChIKeyPPTAWDBYOAOKGB-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.20
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide

N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide (PubChem CID 119921091) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide
PubChem CID119921091
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1CCNCc2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-13-15(19)6-4-7-16(13)21-18(23)12-22-10-9-20-11-14-5-2-3-8-17(14)22/h2-8,20H,9-12H2,1H3,(H,21,23)
InChIKeyPPTAWDBYOAOKGB-UHFFFAOYSA-N
XLogP3.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2,3-dihydroindol-1-yl)-N-(2-methylphenyl)acetamide
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N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
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CID 119920994
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
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N-(3-chloro-2-methylphenyl)-2-(3,3-dimethyl-2-oxoindol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide (CID 119921091) is N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide is Cc1c(Cl)cccc1NC(=O)CN1CCNCc2ccccc21.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide?
The InChIKey is PPTAWDBYOAOKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-13-15(19)6-4-7-16(13)21-18(23)12-22-10-9-20-11-14-5-2-3-8-17(14)22/h2-8,20H,9-12H2,1H3,(H,21,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide?
N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide has a molecular weight of 329.83 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 119921091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).