2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide

C30H35N3O3 — CID 69218995

IUPAC2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESCc1ccccc1-c1ccc(OCCN(C)C)c(C=CC(=O)c2cccc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C30H35N3O3/c1-22-9-6-7-12-27(22)23-14-16-29(36-18-17-32(2)3)25(19-23)13-15-28(34)24-10-8-11-26(20-24)31-30(35)21-33(4)5/h6-16,19-20H,17-18,21H2,1-5H3,(H,31,35)
InChIKeyJHIMAQBXBHMEAQ-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.00
Rot. Bonds11

About 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide (PubChem CID 69218995) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
PubChem CID69218995
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
SMILESCc1ccccc1-c1ccc(OCCN(C)C)c(C=CC(=O)c2cccc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C30H35N3O3/c1-22-9-6-7-12-27(22)23-14-16-29(36-18-17-32(2)3)25(19-23)13-15-28(34)24-10-8-11-26(20-24)31-30(35)21-33(4)5/h6-16,19-20H,17-18,21H2,1-5H3,(H,31,35)
InChIKeyJHIMAQBXBHMEAQ-UHFFFAOYSA-N
XLogP5.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide
CID 69215253
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 69218021
3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 69217290
N-[3-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]-2-(dimethylamino)acetamide
CID 68745214
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11238797
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490
2-[2-(dimethylamino)ethoxy]-4-(2-methylphenyl)benzaldehyde
CID 86601008
3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69214903
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 69218969
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11157707

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide (CID 69218995) is 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide is Cc1ccccc1-c1ccc(OCCN(C)C)c(C=CC(=O)c2cccc(NC(=O)CN(C)C)c2)c1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
The InChIKey is JHIMAQBXBHMEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22-9-6-7-12-27(22)23-14-16-29(36-18-17-32(2)3)25(19-23)13-15-28(34)24-10-8-11-26(20-24)31-30(35)21-33(4)5/h6-16,19-20H,17-18,21H2,1-5H3,(H,31,35).
What are the key properties of 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[3-[2-[2-(dimethylamino)ethoxy]-5-(2-methylphenyl)phenyl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 69218995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).