N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide

C12H14Cl3N3O — CID 102751454

IUPACN-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide
SMILESO=C(CCCNc1nc(Cl)c(Cl)cc1Cl)NC1CC1
InChIInChI=1S/C12H14Cl3N3O/c13-8-6-9(14)12(18-11(8)15)16-5-1-2-10(19)17-7-3-4-7/h6-7H,1-5H2,(H,16,18)(H,17,19)
InChIKeyAKBHOSQXKVWFAN-UHFFFAOYSA-N
MW322.62 g/mol
LogP3.51
Rot. Bonds6

About N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide

N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide (PubChem CID 102751454) has the molecular formula C12H14Cl3N3O and a molecular weight of 322.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide
PubChem CID102751454
Molecular FormulaC12H14Cl3N3O
Molecular Weight322.62 g/mol
Exact Mass321.02
IUPAC NameN-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide
SMILESO=C(CCCNc1nc(Cl)c(Cl)cc1Cl)NC1CC1
InChIInChI=1S/C12H14Cl3N3O/c13-8-6-9(14)12(18-11(8)15)16-5-1-2-10(19)17-7-3-4-7/h6-7H,1-5H2,(H,16,18)(H,17,19)
InChIKeyAKBHOSQXKVWFAN-UHFFFAOYSA-N
XLogP3.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[(3,5,6-trichloro-2-pyridinyl)amino]acetamide
CID 102750403
4-[(3-chloro-2-pyridinyl)amino]-N-cyclopropylbutanamide
CID 79401819
4-[(6-chloro-2-methylpyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 78918775
4-[(2-chloro-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 103322070
6-[[4-(cyclopropylamino)-4-oxobutyl]amino]pyrazine-2-carboxylic acid
CID 79400956
4-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]-N-cyclopropylbutanamide
CID 80836242
4-[(3-chloro-4-cyano-2-pyridinyl)amino]-N-cyclopropylbutanamide
CID 107058013
N-cyclopropyl-4-[(5-iodopyrimidin-4-yl)amino]butanamide
CID 79401058
N-cyclopropyl-4-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80835175
3,5,6-trichloro-N-decylpyridin-2-amine
CID 102751515
N-cyclopropyl-4-[(5-fluoropyrimidin-2-yl)amino]butanamide
CID 112703121
N-cyclopropyl-4-[(4-methylphthalazin-1-yl)amino]butanamide
CID 112730869

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide (CID 102751454) is N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide is O=C(CCCNc1nc(Cl)c(Cl)cc1Cl)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide?
The InChIKey is AKBHOSQXKVWFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3N3O/c13-8-6-9(14)12(18-11(8)15)16-5-1-2-10(19)17-7-3-4-7/h6-7H,1-5H2,(H,16,18)(H,17,19).
What are the key properties of N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide?
N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide has a molecular weight of 322.62 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(3,5,6-trichloro-2-pyridinyl)amino]butanamide is sourced from PubChem (CID 102751454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).