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

C12H16Cl3N3O — CID 821600

IUPAC2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
SMILESCC(C)C(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-8(2)10(19)18-11(12(13,14)15)17-7-9-4-3-5-16-6-9/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyDTNVRUTVMOPKLV-NSHDSACASA-N
MW324.64 g/mol
LogP2.64
Rot. Bonds5

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

2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide (PubChem CID 821600) has the molecular formula C12H16Cl3N3O and a molecular weight of 324.64 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
PubChem CID821600
Molecular FormulaC12H16Cl3N3O
Molecular Weight324.64 g/mol
Exact Mass323.04
IUPAC Name2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
SMILESCC(C)C(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3N3O/c1-8(2)10(19)18-11(12(13,14)15)17-7-9-4-3-5-16-6-9/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyDTNVRUTVMOPKLV-NSHDSACASA-N
XLogP2.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 52.64
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
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 821626
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
N,4-dimethyl-2-(pyridin-3-ylmethylamino)pentanamide
CID 43750569
2-methyl-N-[6-(pyridin-3-ylmethylamino)pyridazin-3-yl]propanamide
CID 113042074
4-chloro-N-(pyridin-3-ylmethyl)butan-2-amine
CID 83187736
3-methyl-1-(pyridin-3-ylmethylamino)butan-2-one;molecular hydrogen
CID 143466705
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
The IUPAC name of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide (CID 821600) is 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide is CC(C)C(=O)N[C@H](NCc1cccnc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
The InChIKey is DTNVRUTVMOPKLV-NSHDSACASA-N. The full InChI is InChI=1S/C12H16Cl3N3O/c1-8(2)10(19)18-11(12(13,14)15)17-7-9-4-3-5-16-6-9/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide?
2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide has a molecular weight of 324.64 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]propanamide is sourced from PubChem (CID 821600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).