N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide

C16H18ClNO2 — CID 176519551

IUPACN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C16H18ClNO2/c1-2-3-15(19)18-12-16(8-10-20-11-9-16)13-4-6-14(17)7-5-13/h3-7H,1,8-12H2,(H,18,19)
InChIKeyTZAGICWUGJSHIK-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.85
Rot. Bonds4

About N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide (PubChem CID 176519551) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide
PubChem CID176519551
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C16H18ClNO2/c1-2-3-15(19)18-12-16(8-10-20-11-9-16)13-4-6-14(17)7-5-13/h3-7H,1,8-12H2,(H,18,19)
InChIKeyTZAGICWUGJSHIK-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]cyclopropane-1-carboxamide
CID 119749400
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-(methylamino)acetamide
CID 119749418
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449030
(2R)-2-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303662
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56819138
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
5-bromo-2-chloro-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]benzamide
CID 27449067
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,2-diphenylacetamide
CID 60575805
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014293
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 27449167
(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 98935516
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]morpholine-4-carboxamide
CID 113214436

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide?
The IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide (CID 176519551) is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide is C=C=CC(=O)NCC1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide?
The InChIKey is TZAGICWUGJSHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-2-3-15(19)18-12-16(8-10-20-11-9-16)13-4-6-14(17)7-5-13/h3-7H,1,8-12H2,(H,18,19).
What are the key properties of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide?
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide has a molecular weight of 291.78 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]buta-2,3-dienamide is sourced from PubChem (CID 176519551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).