[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate

C25H25BrN2O3 — CID 2364327

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCCC1
InChIInChI=1S/C25H25BrN2O3/c26-19-10-6-9-18(13-19)23-14-21(20-11-4-5-12-22(20)28-23)25(30)31-16-24(29)27-15-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8,15-16H2,(H,27,29)
InChIKeyKMWSPYPTFSSOGY-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.52
Rot. Bonds6

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate (PubChem CID 2364327) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
PubChem CID2364327
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCCC1
InChIInChI=1S/C25H25BrN2O3/c26-19-10-6-9-18(13-19)23-14-21(20-11-4-5-12-22(20)28-23)25(30)31-16-24(29)27-15-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8,15-16H2,(H,27,29)
InChIKeyKMWSPYPTFSSOGY-UHFFFAOYSA-N
XLogP5.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 3538824
[2-(ethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2129067
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2129314
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-phenylquinoline-4-carboxylate
CID 2389461
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 55318819
2-(3-bromophenyl)-N-[2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4603852
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23856693
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23767440
2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 4132785
(2,4-dichlorophenyl)methyl 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2435710
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 23739845

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate (CID 2364327) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The InChIKey is KMWSPYPTFSSOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c26-19-10-6-9-18(13-19)23-14-21(20-11-4-5-12-22(20)28-23)25(30)31-16-24(29)27-15-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8,15-16H2,(H,27,29).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate has a molecular weight of 481.39 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2364327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).