N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide

C22H21ClN4O2 — CID 170709749

IUPACN-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESO=C(Nc1cn(Cc2ccccc2)cn1)c1ccc2c(c1)CCCN2C(=O)CCl
InChIInChI=1S/C22H21ClN4O2/c23-12-21(28)27-10-4-7-17-11-18(8-9-19(17)27)22(29)25-20-14-26(15-24-20)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,14-15H,4,7,10,12-13H2,(H,25,29)
InChIKeyIUALRHDASSHKOG-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.70
Rot. Bonds5

About N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide

N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 170709749) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID170709749
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESO=C(Nc1cn(Cc2ccccc2)cn1)c1ccc2c(c1)CCCN2C(=O)CCl
InChIInChI=1S/C22H21ClN4O2/c23-12-21(28)27-10-4-7-17-11-18(8-9-19(17)27)22(29)25-20-14-26(15-24-20)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,14-15H,4,7,10,12-13H2,(H,25,29)
InChIKeyIUALRHDASSHKOG-UHFFFAOYSA-N
XLogP3.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 134518248
2-methyl-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135209368
1-(2-chloroacetyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167804593
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 134518215
N-[1-(pyridin-3-ylmethyl)imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209382
N-(1-benzylpiperidin-3-yl)-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55850896
3,4-dimethoxy-N-[1-[(3-phenoxyphenyl)methyl]imidazol-4-yl]benzamide
CID 130384416
4-chloro-N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 27604865
N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518216
1-benzoyl-N-(2-phenoxy-3-pyridinyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166184495
N-(1-benzylpyrazol-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60552845
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1H-pyrrole-3-carboxamide
CID 130384067

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide (CID 170709749) is N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide is O=C(Nc1cn(Cc2ccccc2)cn1)c1ccc2c(c1)CCCN2C(=O)CCl.
What is the InChIKey of N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is IUALRHDASSHKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-12-21(28)27-10-4-7-17-11-18(8-9-19(17)27)22(29)25-20-14-26(15-24-20)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,14-15H,4,7,10,12-13H2,(H,25,29).
What are the key properties of N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 170709749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).