3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one

C27H30N2O2 — CID 142680328

IUPAC3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one
SMILESCC(C)c1ccccc1Nc1ccc(OCc2ccccc2)c(C(=O)C=CN(C)C)c1
InChIInChI=1S/C27H30N2O2/c1-20(2)23-12-8-9-13-25(23)28-22-14-15-27(31-19-21-10-6-5-7-11-21)24(18-22)26(30)16-17-29(3)4/h5-18,20,28H,19H2,1-4H3
InChIKeyALBGNLLLUNFLMY-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.39
Rot. Bonds9

About 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one

3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one (PubChem CID 142680328) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one
PubChem CID142680328
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one
SMILESCC(C)c1ccccc1Nc1ccc(OCc2ccccc2)c(C(=O)C=CN(C)C)c1
InChIInChI=1S/C27H30N2O2/c1-20(2)23-12-8-9-13-25(23)28-22-14-15-27(31-19-21-10-6-5-7-11-21)24(18-22)26(30)16-17-29(3)4/h5-18,20,28H,19H2,1-4H3
InChIKeyALBGNLLLUNFLMY-UHFFFAOYSA-N
XLogP6.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.39
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

3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 59999680
(E)-3-(dimethylamino)-1-[5-(methoxymethoxy)-2-phenylmethoxy-4-pyridinyl]prop-2-en-1-one
CID 155338392
1-N-phenyl-4-N-(2-propan-2-ylphenyl)benzene-1,4-diamine
CID 141333643
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 171853439
N-(2-phenylmethoxyphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 17093436
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
CID 70688257
2-(4-phenylmethoxyanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 37221138
1-(3-phenylmethoxy-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 11501398
(E)-3-cyclopenta-1,3-dien-1-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 6139864
2-(1-phenylethylimino)-1-(2-phenylmethoxyphenyl)ethanone
CID 139818881
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one (CID 142680328) is 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one is CC(C)c1ccccc1Nc1ccc(OCc2ccccc2)c(C(=O)C=CN(C)C)c1.
What is the InChIKey of 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one?
The InChIKey is ALBGNLLLUNFLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20(2)23-12-8-9-13-25(23)28-22-14-15-27(31-19-21-10-6-5-7-11-21)24(18-22)26(30)16-17-29(3)4/h5-18,20,28H,19H2,1-4H3.
What are the key properties of 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one?
3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one has a molecular weight of 414.55 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[2-phenylmethoxy-5-(2-propan-2-ylanilino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 142680328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).