N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide

C20H21Cl2N3O2 — CID 166332681

IUPACN-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide
SMILESO=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)c1c2c(n[nH]c1=O)CCCC2
InChIInChI=1S/C20H21Cl2N3O2/c21-13-7-6-12(15(22)10-13)11-20(8-3-9-20)23-18(26)17-14-4-1-2-5-16(14)24-25-19(17)27/h6-7,10H,1-5,8-9,11H2,(H,23,26)(H,25,27)
InChIKeyBEFXPMYTMDBDHI-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.85
Rot. Bonds4

About N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide (PubChem CID 166332681) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide
PubChem CID166332681
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide
SMILESO=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)c1c2c(n[nH]c1=O)CCCC2
InChIInChI=1S/C20H21Cl2N3O2/c21-13-7-6-12(15(22)10-13)11-20(8-3-9-20)23-18(26)17-14-4-1-2-5-16(14)24-25-19(17)27/h6-7,10H,1-5,8-9,11H2,(H,23,26)(H,25,27)
InChIKeyBEFXPMYTMDBDHI-UHFFFAOYSA-N
XLogP3.85
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide with MolForge

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Related Compounds

methyl 6-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]carbamoyl]-4-methoxypyridine-2-carboxylate
CID 166332647
2-(6-chloropyrazin-2-yl)oxy-N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]acetamide
CID 166332649
N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-1H-2-benzofuran-1-carboxamide
CID 166332653
methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
CID 166332702
methyl 3-[4-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]phenyl]propanoate
CID 167764169
2,4-dichloro-N-[1-(hydroxymethyl)cyclobutyl]benzamide
CID 115878522
N-[4-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-4-oxobutyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166332630
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(dimethylcarbamoyl)-4-pyridinyl]oxamide
CID 166332692
3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 166332697
methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-2-methylpyridine-3-carboxylate
CID 166332606
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-(1-methyl-3-phenylpyrazol-4-yl)oxamide
CID 166332599
2-(2,4-dichlorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62522174

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide (CID 166332681) is N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide is O=C(NC1(Cc2ccc(Cl)cc2Cl)CCC1)c1c2c(n[nH]c1=O)CCCC2.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide?
The InChIKey is BEFXPMYTMDBDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c21-13-7-6-12(15(22)10-13)11-20(8-3-9-20)23-18(26)17-14-4-1-2-5-16(14)24-25-19(17)27/h6-7,10H,1-5,8-9,11H2,(H,23,26)(H,25,27).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide has a molecular weight of 406.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-4-carboxamide is sourced from PubChem (CID 166332681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).