N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide

C21H22ClN3O3 — CID 172888497

IUPACN-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1(CC(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)CCC1
InChIInChI=1S/C21H22ClN3O3/c1-2-19(26)25-21(9-5-10-21)13-20(27)24-15-7-8-18(17(22)12-15)28-14-16-6-3-4-11-23-16/h2-4,6-8,11-12H,1,5,9-10,13-14H2,(H,24,27)(H,25,26)
InChIKeyCCSYWHIZBKJNFF-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.87
Rot. Bonds8

About N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide

N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide (PubChem CID 172888497) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide
PubChem CID172888497
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide
SMILESC=CC(=O)NC1(CC(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)CCC1
InChIInChI=1S/C21H22ClN3O3/c1-2-19(26)25-21(9-5-10-21)13-20(27)24-15-7-8-18(17(22)12-15)28-14-16-6-3-4-11-23-16/h2-4,6-8,11-12H,1,5,9-10,13-14H2,(H,24,27)(H,25,26)
InChIKeyCCSYWHIZBKJNFF-UHFFFAOYSA-N
XLogP3.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
2-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-N-methylacetamide
CID 60601007
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-phenylethyl)urea
CID 60599188
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea
CID 97023380
1-[2-(4-chlorophenoxy)ethyl]-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]urea
CID 60600852
4-benzoyl-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 60600985
N-(3-chloro-4-methoxyphenyl)-3-pyridin-2-ylpropanamide
CID 47468190
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60600808
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide?
The IUPAC name of N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide (CID 172888497) is N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide.
What is the SMILES notation for N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide?
The canonical SMILES for N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide is C=CC(=O)NC1(CC(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)CCC1.
What is the InChIKey of N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide?
The InChIKey is CCSYWHIZBKJNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-2-19(26)25-21(9-5-10-21)13-20(27)24-15-7-8-18(17(22)12-15)28-14-16-6-3-4-11-23-16/h2-4,6-8,11-12H,1,5,9-10,13-14H2,(H,24,27)(H,25,26).
What are the key properties of N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide?
N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide has a molecular weight of 399.88 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide is sourced from PubChem (CID 172888497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).