3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one

C27H29N3O2 — CID 87876579

IUPAC3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one
SMILESCCN(CC)c1ccc(/N=C/C(=N\c2ccccc2)C(=O)c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C27H29N3O2/c1-5-30(6-2)23-14-17-25(20(3)18-23)28-19-26(29-22-10-8-7-9-11-22)27(31)21-12-15-24(32-4)16-13-21/h7-19H,5-6H2,1-4H3/b28-19+,29-26+
InChIKeyXUIMCQZYPKMSQH-YQGJJVGPSA-N
MW427.55 g/mol
LogP6.21
Rot. Bonds9

About 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one

3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one (PubChem CID 87876579) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one
PubChem CID87876579
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one
SMILESCCN(CC)c1ccc(/N=C/C(=N\c2ccccc2)C(=O)c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C27H29N3O2/c1-5-30(6-2)23-14-17-25(20(3)18-23)28-19-26(29-22-10-8-7-9-11-22)27(31)21-12-15-24(32-4)16-13-21/h7-19H,5-6H2,1-4H3/b28-19+,29-26+
InChIKeyXUIMCQZYPKMSQH-YQGJJVGPSA-N
XLogP6.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
[2-bromo-4-(diethylamino)phenyl]-(4-methoxyphenyl)methanone
CID 23343332
[5-(diethylamino)-2-methylphenyl] benzoate
CID 129225541
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088
1-(4-methoxyphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22889588
2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione
CID 91703930
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
3,3-dicyano-N-[4-(diethylamino)-2-methylphenyl]-2-phenylprop-2-enimidoyl cyanide
CID 19781376
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828637
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
1-[4-(diethylamino)-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868243
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-methoxybenzamide
CID 5372104

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one?
The IUPAC name of 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one (CID 87876579) is 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one.
What is the SMILES notation for 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one?
The canonical SMILES for 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one is CCN(CC)c1ccc(/N=C/C(=N\c2ccccc2)C(=O)c2ccc(OC)cc2)c(C)c1.
What is the InChIKey of 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one?
The InChIKey is XUIMCQZYPKMSQH-YQGJJVGPSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-30(6-2)23-14-17-25(20(3)18-23)28-19-26(29-22-10-8-7-9-11-22)27(31)21-12-15-24(32-4)16-13-21/h7-19H,5-6H2,1-4H3/b28-19+,29-26+.
What are the key properties of 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one?
3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one has a molecular weight of 427.55 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one is sourced from PubChem (CID 87876579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).