N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide

C25H19ClN4O — CID 2327988

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H19ClN4O/c1-15(24-29-21-8-4-5-9-22(21)30-24)27-25(31)19-14-23(16-10-12-17(26)13-11-16)28-20-7-3-2-6-18(19)20/h2-15H,1H3,(H,27,31)(H,29,30)/t15-/m0/s1
InChIKeyDVHQKMQCFUZRIB-HNNXBMFYSA-N
MW426.91 g/mol
LogP5.92
Rot. Bonds4

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide (PubChem CID 2327988) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide
PubChem CID2327988
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H19ClN4O/c1-15(24-29-21-8-4-5-9-22(21)30-24)27-25(31)19-14-23(16-10-12-17(26)13-11-16)28-20-7-3-2-6-18(19)20/h2-15H,1H3,(H,27,31)(H,29,30)/t15-/m0/s1
InChIKeyDVHQKMQCFUZRIB-HNNXBMFYSA-N
XLogP5.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 25345385
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-chloro-2-fluorobenzamide
CID 17459446
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 17458136
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 920428
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 5141556
2-(4-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-4-carboxamide
CID 9299791
5-chloro-2-hydroxy-N-[(1S)-1-phenylethyl]benzamide;2-phenyl-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 159321115
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-chlorobenzamide
CID 78806072
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-chlorobenzamide
CID 60509453
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106688409
N-[1-[2-[2-(4-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24644519

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide (CID 2327988) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide is C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide?
The InChIKey is DVHQKMQCFUZRIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H19ClN4O/c1-15(24-29-21-8-4-5-9-22(21)30-24)27-25(31)19-14-23(16-10-12-17(26)13-11-16)28-20-7-3-2-6-18(19)20/h2-15H,1H3,(H,27,31)(H,29,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide has a molecular weight of 426.91 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2327988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).