N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide

C20H24ClN5O — CID 54529890

IUPACN-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1nc(C=C(C)C)nc(NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H24ClN5O/c1-12(2)10-17-23-19(22-14(5)15-6-8-16(21)9-7-15)26-20(24-17)25-18(27)11-13(3)4/h6-11,14H,1-5H3,(H2,22,23,24,25,26,27)
InChIKeyYVTHKZQAYGUKAP-UHFFFAOYSA-N
MW385.90 g/mol
LogP5.03
Rot. Bonds6

About N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide

N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide (PubChem CID 54529890) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide
PubChem CID54529890
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC NameN-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1nc(C=C(C)C)nc(NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H24ClN5O/c1-12(2)10-17-23-19(22-14(5)15-6-8-16(21)9-7-15)26-20(24-17)25-18(27)11-13(3)4/h6-11,14H,1-5H3,(H2,22,23,24,25,26,27)
InChIKeyYVTHKZQAYGUKAP-UHFFFAOYSA-N
XLogP5.03
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-N-[1-(4-chlorophenyl)ethyl]-6-[(Z)-prop-1-enyl]-1,3,5-triazine-2,4-diamine
CID 67614131
N-[4-methyl-6-[1-(4-methylsulfonylphenyl)ethylamino]-1,3,5-triazin-2-yl]acetamide
CID 22965457
4-N-[1-(4-chlorophenyl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80802339
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-6-(trifluoromethyl)-1,3,5-triazin-2-yl]acetamide
CID 15390076
6-chloro-2-N,4-N-bis(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 3767089
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320
N-(2,4-dichlorophenyl)-3-methylbut-2-enamide
CID 19177474
[3-[1-(4-chlorophenyl)ethylamino]phenyl]urea
CID 43744548
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
4-N-[1-(4-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80801489
N-[4-[1-(4-chlorophenyl)ethylamino]phenyl]propanamide
CID 43720632
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide (CID 54529890) is N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1nc(C=C(C)C)nc(NC(C)c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide?
The InChIKey is YVTHKZQAYGUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-12(2)10-17-23-19(22-14(5)15-6-8-16(21)9-7-15)26-20(24-17)25-18(27)11-13(3)4/h6-11,14H,1-5H3,(H2,22,23,24,25,26,27).
What are the key properties of N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide?
N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide has a molecular weight of 385.90 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorophenyl)ethylamino]-6-(2-methylprop-1-enyl)-1,3,5-triazin-2-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 54529890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).