(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide

C30H35NO6 — CID 70482910

IUPAC(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
SMILESCOCCOCOc1ccc(/C=C/C(=O)NCCCOC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C30H35NO6/c1-33-20-21-35-23-37-27-16-14-24(22-28(27)34-2)15-17-29(32)31-18-9-19-36-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-17,22,30H,9,18-21,23H2,1-2H3,(H,31,32)/b17-15+
InChIKeyCWEYKGCJLUDHHU-BMRADRMJSA-N
MW505.61 g/mol
LogP5.02
Rot. Bonds16

About (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide

(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide (PubChem CID 70482910) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
PubChem CID70482910
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
SMILESCOCCOCOc1ccc(/C=C/C(=O)NCCCOC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C30H35NO6/c1-33-20-21-35-23-37-27-16-14-24(22-28(27)34-2)15-17-29(32)31-18-9-19-36-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-17,22,30H,9,18-21,23H2,1-2H3,(H,31,32)/b17-15+
InChIKeyCWEYKGCJLUDHHU-BMRADRMJSA-N
XLogP5.02
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]-N-[4-[5-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoylamino]butyl]penta-2,4-dienamide
CID 54488772
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678076
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one
CID 154139888
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
(E)-3-(3,4-dimethoxyphenyl)-N-(5-hydroxy-3-phenylpentyl)prop-2-enamide
CID 121112229

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide (CID 70482910) is (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide is COCCOCOc1ccc(/C=C/C(=O)NCCCOC(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide?
The InChIKey is CWEYKGCJLUDHHU-BMRADRMJSA-N. The full InChI is InChI=1S/C30H35NO6/c1-33-20-21-35-23-37-27-16-14-24(22-28(27)34-2)15-17-29(32)31-18-9-19-36-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-17,22,30H,9,18-21,23H2,1-2H3,(H,31,32)/b17-15+.
What are the key properties of (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide?
(E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide has a molecular weight of 505.61 g/mol, XLogP of 5.02, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-benzhydryloxypropyl)-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 70482910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).