N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide

C11H14Cl3N3O — CID 821626

IUPACN-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
SMILESCCC(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3N3O/c1-2-9(18)17-10(11(12,13)14)16-7-8-4-3-5-15-6-8/h3-6,10,16H,2,7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyLEYHQNULVWKOIE-JTQLQIEISA-N
MW310.61 g/mol
LogP2.39
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide

N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide (PubChem CID 821626) has the molecular formula C11H14Cl3N3O and a molecular weight of 310.61 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
PubChem CID821626
Molecular FormulaC11H14Cl3N3O
Molecular Weight310.61 g/mol
Exact Mass309.02
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
SMILESCCC(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3N3O/c1-2-9(18)17-10(11(12,13)14)16-7-8-4-3-5-15-6-8/h3-6,10,16H,2,7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyLEYHQNULVWKOIE-JTQLQIEISA-N
XLogP2.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 52.39
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-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 780039
2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821600
2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104208
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
N-[(1R)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]naphthalene-1-carboxamide
CID 1159798
4-methyl-3-(pyridin-3-ylmethylamino)pentanoic acid
CID 83691362
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
2-amino-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 55078393
N-(pyridin-3-ylmethyl)heptan-4-amine
CID 28671703
2,2-dimethyl-N-(pyridin-3-ylmethyl)pentan-3-amine;hydrochloride
CID 115616065
(2S,3S)-3-methyl-N-(pyridin-3-ylmethyl)pentan-2-amine
CID 28672035

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide (CID 821626) is N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide is CCC(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
The InChIKey is LEYHQNULVWKOIE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14Cl3N3O/c1-2-9(18)17-10(11(12,13)14)16-7-8-4-3-5-15-6-8/h3-6,10,16H,2,7H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide has a molecular weight of 310.61 g/mol, XLogP of 2.39, 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-(pyridin-3-ylmethylamino)ethyl]propanamide is sourced from PubChem (CID 821626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).