N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide

C25H31NO4 — CID 71964859

IUPACN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1ccc(C2(CNC(=O)C=Cc3ccc(OC(C)C)cc3)CCOCC2)cc1
InChIInChI=1S/C25H31NO4/c1-19(2)30-23-9-4-20(5-10-23)6-13-24(27)26-18-25(14-16-29-17-15-25)21-7-11-22(28-3)12-8-21/h4-13,19H,14-18H2,1-3H3,(H,26,27)
InChIKeyLBPQEPVXFILJBV-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.36
Rot. Bonds8

About N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide

N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 71964859) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID71964859
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC NameN-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1ccc(C2(CNC(=O)C=Cc3ccc(OC(C)C)cc3)CCOCC2)cc1
InChIInChI=1S/C25H31NO4/c1-19(2)30-23-9-4-20(5-10-23)6-13-24(27)26-18-25(14-16-29-17-15-25)21-7-11-22(28-3)12-8-21/h4-13,19H,14-18H2,1-3H3,(H,26,27)
InChIKeyLBPQEPVXFILJBV-UHFFFAOYSA-N
XLogP4.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 94650415
3-(5-iodofuran-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 76869686
(E)-3-[4-(dimethylamino)phenyl]-N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]prop-2-enamide
CID 110440822
(E)-3-(5-bromothiophen-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 60578306
(E)-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 98935516
(E)-3-(4-methoxyphenyl)-N-[(1-phenylcyclopentyl)methyl]prop-2-enamide
CID 5399176
N-[(4-phenyloxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1308572
3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 76869717
(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 98932984
2-(4-methoxyphenoxy)-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 133228915
2-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpentanamide
CID 119750018
3-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-phenylpropanamide
CID 119749994

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide (CID 71964859) is N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide is COc1ccc(C2(CNC(=O)C=Cc3ccc(OC(C)C)cc3)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is LBPQEPVXFILJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-19(2)30-23-9-4-20(5-10-23)6-13-24(27)26-18-25(14-16-29-17-15-25)21-7-11-22(28-3)12-8-21/h4-13,19H,14-18H2,1-3H3,(H,26,27).
What are the key properties of N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide?
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 409.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 71964859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).