2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide

C20H21Cl2N3O3 — CID 86947434

IUPAC2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CNC(=O)NC2CCc3c2ccc(Cl)c3Cl)cc1
InChIInChI=1S/C20H21Cl2N3O3/c1-28-13-4-2-12(3-5-13)10-23-18(26)11-24-20(27)25-17-9-7-15-14(17)6-8-16(21)19(15)22/h2-6,8,17H,7,9-11H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyGJHSUGUHQHJZKY-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.60
Rot. Bonds6

About 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 86947434) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID86947434
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CNC(=O)NC2CCc3c2ccc(Cl)c3Cl)cc1
InChIInChI=1S/C20H21Cl2N3O3/c1-28-13-4-2-12(3-5-13)10-23-18(26)11-24-20(27)25-17-9-7-15-14(17)6-8-16(21)19(15)22/h2-6,8,17H,7,9-11H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyGJHSUGUHQHJZKY-UHFFFAOYSA-N
XLogP3.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(4-phenylcyclohexyl)carbamoylamino]acetamide
CID 48515720
1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 38884548
2-(cyclopropylmethylamino)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]acetamide;hydrochloride
CID 119753123
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 110285268
N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8544027
1-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 98891746
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111869260
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]acetamide;hydrochloride
CID 119753125
3-chloro-6-ethoxy-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pyridine-2-carboxamide
CID 48503176
N-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide
CID 111210945
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 86947434) is 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CNC(=O)NC2CCc3c2ccc(Cl)c3Cl)cc1.
What is the InChIKey of 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is GJHSUGUHQHJZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-28-13-4-2-12(3-5-13)10-23-18(26)11-24-20(27)25-17-9-7-15-14(17)6-8-16(21)19(15)22/h2-6,8,17H,7,9-11H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 422.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 86947434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).