N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide

C31H38N2O5 — CID 15670938

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C(=CC(=O)N(CCc2ccc(OC)c(OC)c2)CCN(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38N2O5/c1-32(2)19-20-33(18-17-23-7-16-29(37-5)30(21-23)38-6)31(34)22-28(24-8-12-26(35-3)13-9-24)25-10-14-27(36-4)15-11-25/h7-16,21-22H,17-20H2,1-6H3
InChIKeyPJHXCWVMEUPUFN-UHFFFAOYSA-N
MW518.65 g/mol
LogP4.79
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide (PubChem CID 15670938) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide
PubChem CID15670938
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C(=CC(=O)N(CCc2ccc(OC)c(OC)c2)CCN(C)C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H38N2O5/c1-32(2)19-20-33(18-17-23-7-16-29(37-5)30(21-23)38-6)31(34)22-28(24-8-12-26(35-3)13-9-24)25-10-14-27(36-4)15-11-25/h7-16,21-22H,17-20H2,1-6H3
InChIKeyPJHXCWVMEUPUFN-UHFFFAOYSA-N
XLogP4.79
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 67875737
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 3881142
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 113165374
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210
3-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 44765235
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide (CID 15670938) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide is COc1ccc(C(=CC(=O)N(CCc2ccc(OC)c(OC)c2)CCN(C)C)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide?
The InChIKey is PJHXCWVMEUPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-32(2)19-20-33(18-17-23-7-16-29(37-5)30(21-23)38-6)31(34)22-28(24-8-12-26(35-3)13-9-24)25-10-14-27(36-4)15-11-25/h7-16,21-22H,17-20H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide has a molecular weight of 518.65 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 15670938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).