2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one

C27H34N2O — CID 70518289

IUPAC2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one
SMILESCCC(=C1CCC(=C(CC)c2ccc(N)cc2CC)C1=O)c1ccc(N)cc1CC
InChIInChI=1S/C27H34N2O/c1-5-17-15-19(28)9-11-23(17)21(7-3)25-13-14-26(27(25)30)22(8-4)24-12-10-20(29)16-18(24)6-2/h9-12,15-16H,5-8,13-14,28-29H2,1-4H3
InChIKeyUORWFOPEMVLVGX-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.37
Rot. Bonds6

About 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one

2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one (PubChem CID 70518289) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one
PubChem CID70518289
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one
SMILESCCC(=C1CCC(=C(CC)c2ccc(N)cc2CC)C1=O)c1ccc(N)cc1CC
InChIInChI=1S/C27H34N2O/c1-5-17-15-19(28)9-11-23(17)21(7-3)25-13-14-26(27(25)30)22(8-4)24-12-10-20(29)16-18(24)6-2/h9-12,15-16H,5-8,13-14,28-29H2,1-4H3
InChIKeyUORWFOPEMVLVGX-UHFFFAOYSA-N
XLogP6.37
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,7-bis(4-amino-2-ethylphenyl)nona-3,6-dien-5-one
CID 70521379
3-ethyl-4-octadec-1-en-2-ylaniline
CID 89127120
2-methylprop-2-enoyl 4-amino-2-ethylbenzoate
CID 175361524
3,3-dihydroxypropyl 4-amino-2-ethylbenzoate
CID 24782618
3-ethyl-4-methylaniline;hydrochloride
CID 23499109
4-(4-amino-2-ethylphenyl)-3-methylaniline
CID 118326748
4-amino-2-hexadecylbenzoic acid
CID 167455079
(3S)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 100804800
4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline
CID 22920451
4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline
CID 22919664
4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline
CID 22920336
(3R)-1-(4-amino-2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100804799

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one (CID 70518289) is 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one is CCC(=C1CCC(=C(CC)c2ccc(N)cc2CC)C1=O)c1ccc(N)cc1CC.
What is the InChIKey of 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one?
The InChIKey is UORWFOPEMVLVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O/c1-5-17-15-19(28)9-11-23(17)21(7-3)25-13-14-26(27(25)30)22(8-4)24-12-10-20(29)16-18(24)6-2/h9-12,15-16H,5-8,13-14,28-29H2,1-4H3.
What are the key properties of 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one?
2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one has a molecular weight of 402.58 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[1-(4-amino-2-ethylphenyl)propylidene]cyclopentan-1-one is sourced from PubChem (CID 70518289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).