2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide

C22H20BrN3O2 — CID 34038513

IUPAC2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCNC(=O)C1CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C22H20BrN3O2/c23-16-9-7-14(8-10-16)20-13-18(17-3-1-2-4-19(17)26-20)22(28)25-12-11-24-21(27)15-5-6-15/h1-4,7-10,13,15H,5-6,11-12H2,(H,24,27)(H,25,28)
InChIKeyMWYZGXWIXFBTHO-UHFFFAOYSA-N
MW438.33 g/mol
LogP3.92
Rot. Bonds6

About 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide

2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide (PubChem CID 34038513) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide
PubChem CID34038513
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCNC(=O)C1CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C22H20BrN3O2/c23-16-9-7-14(8-10-16)20-13-18(17-3-1-2-4-19(17)26-20)22(28)25-12-11-24-21(27)15-5-6-15/h1-4,7-10,13,15H,5-6,11-12H2,(H,24,27)(H,25,28)
InChIKeyMWYZGXWIXFBTHO-UHFFFAOYSA-N
XLogP3.92
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropanecarbonylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 32968803
2-(3-bromophenyl)-N-[2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4603852
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
2-(4-bromophenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 5116892
2-(4-bromophenyl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 4182040
N-(2-acetamidoethyl)-2-phenylquinoline-4-carboxamide
CID 8991025
N-[2-[(2-methylbenzoyl)amino]ethyl]-2-phenylquinoline-4-carboxamide
CID 8991019
2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 4132785
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
2-(4-bromophenyl)-N-(3,5-dimethylphenyl)quinoline-4-carboxamide
CID 2163425
2-(4-bromophenyl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 4289589

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide (CID 34038513) is 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide is O=C(NCCNC(=O)C1CC1)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide?
The InChIKey is MWYZGXWIXFBTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c23-16-9-7-14(8-10-16)20-13-18(17-3-1-2-4-19(17)26-20)22(28)25-12-11-24-21(27)15-5-6-15/h1-4,7-10,13,15H,5-6,11-12H2,(H,24,27)(H,25,28).
What are the key properties of 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide?
2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide has a molecular weight of 438.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 34038513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).