N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide

C15H16Cl3N3O — CID 7024551

IUPACN-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
SMILESCCCC(=O)N[C@H](Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl3N3O/c1-2-5-12(22)21-14(15(16,17)18)20-11-8-3-6-10-7-4-9-19-13(10)11/h3-4,6-9,14,20H,2,5H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyQVTRKFXYKYFJAP-AWEZNQCLSA-N
MW360.67 g/mol
LogP4.26
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide

N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide (PubChem CID 7024551) has the molecular formula C15H16Cl3N3O and a molecular weight of 360.67 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
PubChem CID7024551
Molecular FormulaC15H16Cl3N3O
Molecular Weight360.67 g/mol
Exact Mass359.04
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
SMILESCCCC(=O)N[C@H](Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl3N3O/c1-2-5-12(22)21-14(15(16,17)18)20-11-8-3-6-10-7-4-9-19-13(10)11/h3-4,6-9,14,20H,2,5H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyQVTRKFXYKYFJAP-AWEZNQCLSA-N
XLogP4.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.67
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide
CID 2830547
2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]propanamide
CID 1132301
2-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]acetamide
CID 3094500
N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]hexanamide
CID 4123491
N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]pentadecanamide
CID 4143812
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
N-quinolin-8-ylundecanamide
CID 3567928
3-(2-ethylanilino)-N-quinolin-8-ylpropanamide
CID 109036237
N-[2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pentadecanamide
CID 4533011
2-methyl-N-[(1R)-2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]benzamide
CID 1380207
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
1-propyl-3-quinolin-8-ylurea
CID 13078451

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide (CID 7024551) is N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide is CCCC(=O)N[C@H](Nc1cccc2cccnc12)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide?
The InChIKey is QVTRKFXYKYFJAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16Cl3N3O/c1-2-5-12(22)21-14(15(16,17)18)20-11-8-3-6-10-7-4-9-19-13(10)11/h3-4,6-9,14,20H,2,5H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide?
N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide has a molecular weight of 360.67 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(quinolin-8-ylamino)ethyl]butanamide is sourced from PubChem (CID 7024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).