N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide

C25H32N2O4 — CID 55455486

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-5-14-31-23-13-10-20(16-24(23)29-4)25(28)27(18-22-7-6-15-30-22)17-19-8-11-21(12-9-19)26(2)3/h5,8-13,16,22H,1,6-7,14-15,17-18H2,2-4H3
InChIKeyXJABDDMMMQUECF-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.15
Rot. Bonds10

About N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide

N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide (PubChem CID 55455486) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
PubChem CID55455486
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)cc1OC
InChIInChI=1S/C25H32N2O4/c1-5-14-31-23-13-10-20(16-24(23)29-4)25(28)27(18-22-7-6-15-30-22)17-19-8-11-21(12-9-19)26(2)3/h5,8-13,16,22H,1,6-7,14-15,17-18H2,2-4H3
InChIKeyXJABDDMMMQUECF-UHFFFAOYSA-N
XLogP4.15
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24678773
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40986327
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 24678704
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propoxybenzamide
CID 40639547
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide
CID 24678770
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide (CID 55455486) is N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)cc1OC.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide?
The InChIKey is XJABDDMMMQUECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-14-31-23-13-10-20(16-24(23)29-4)25(28)27(18-22-7-6-15-30-22)17-19-8-11-21(12-9-19)26(2)3/h5,8-13,16,22H,1,6-7,14-15,17-18H2,2-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide has a molecular weight of 424.54 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide is sourced from PubChem (CID 55455486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).