N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide

C18H18ClN3O — CID 143233978

IUPACN-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide
SMILESC=CC(C)C(=O)Nc1ccccc1C(=C)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H18ClN3O/c1-4-12(2)18(23)22-16-8-6-5-7-15(16)13(3)21-17-10-9-14(19)11-20-17/h4-12H,1,3H2,2H3,(H,20,21)(H,22,23)
InChIKeyPGYVPXCAVADXCK-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.58
Rot. Bonds6

About N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide

N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide (PubChem CID 143233978) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide.

Molecular Properties

Compound NameN-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide
PubChem CID143233978
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC NameN-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide
SMILESC=CC(C)C(=O)Nc1ccccc1C(=C)Nc1ccc(Cl)cn1
InChIInChI=1S/C18H18ClN3O/c1-4-12(2)18(23)22-16-8-6-5-7-15(16)13(3)21-17-10-9-14(19)11-20-17/h4-12H,1,3H2,2H3,(H,20,21)(H,22,23)
InChIKeyPGYVPXCAVADXCK-UHFFFAOYSA-N
XLogP4.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 12060189
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CID 95161224
N-(5-chloro-2-pyridinyl)-2-[(4-prop-1-en-2-ylbenzoyl)amino]benzamide
CID 59089747
2-amino-N-(5-chloro-2-pyridinyl)-3-methylbutanamide
CID 76892362
(2S)-2-amino-N-(5-chloro-2-pyridinyl)propanamide
CID 61146165
(2R)-N-(5-chloro-2-pyridinyl)-2-(2-methoxyanilino)propanamide
CID 25381199
1-(5-chloro-2-pyridinyl)-3-(2-fluorophenyl)urea
CID 901016
N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 43616360
methyl N-[2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]carbamate
CID 175694319
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2601008
N-(5-chloro-2-pyridinyl)-2-methylbenzamide
CID 758009
N-(5-chloro-2-pyridinyl)-2-(2-methylpent-2-enoylamino)benzamide
CID 72687525

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide?
The IUPAC name of N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide (CID 143233978) is N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide.
What is the SMILES notation for N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide?
The canonical SMILES for N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide is C=CC(C)C(=O)Nc1ccccc1C(=C)Nc1ccc(Cl)cn1.
What is the InChIKey of N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide?
The InChIKey is PGYVPXCAVADXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-4-12(2)18(23)22-16-8-6-5-7-15(16)13(3)21-17-10-9-14(19)11-20-17/h4-12H,1,3H2,2H3,(H,20,21)(H,22,23).
What are the key properties of N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide?
N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide has a molecular weight of 327.82 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]phenyl]-2-methylbut-3-enamide is sourced from PubChem (CID 143233978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).