3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one

C25H29NO3 — CID 130377738

IUPAC3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
SMILESCOc1cc(CNC2=CC(=O)CC(c3ccccc3)C2)ccc1OC1CCCC1
InChIInChI=1S/C25H29NO3/c1-28-25-13-18(11-12-24(25)29-23-9-5-6-10-23)17-26-21-14-20(15-22(27)16-21)19-7-3-2-4-8-19/h2-4,7-8,11-13,16,20,23,26H,5-6,9-10,14-15,17H2,1H3
InChIKeySSCBNXLELPTLAT-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.14
Rot. Bonds7

About 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one

3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one (PubChem CID 130377738) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
PubChem CID130377738
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
SMILESCOc1cc(CNC2=CC(=O)CC(c3ccccc3)C2)ccc1OC1CCCC1
InChIInChI=1S/C25H29NO3/c1-28-25-13-18(11-12-24(25)29-23-9-5-6-10-23)17-26-21-14-20(15-22(27)16-21)19-7-3-2-4-8-19/h2-4,7-8,11-13,16,20,23,26H,5-6,9-10,14-15,17H2,1H3
InChIKeySSCBNXLELPTLAT-UHFFFAOYSA-N
XLogP5.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 2884499
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
CID 7091940
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970170
1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 29179713
1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 16674082
(3R)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 51595829

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one (CID 130377738) is 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one is COc1cc(CNC2=CC(=O)CC(c3ccccc3)C2)ccc1OC1CCCC1.
What is the InChIKey of 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one?
The InChIKey is SSCBNXLELPTLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-28-25-13-18(11-12-24(25)29-23-9-5-6-10-23)17-26-21-14-20(15-22(27)16-21)19-7-3-2-4-8-19/h2-4,7-8,11-13,16,20,23,26H,5-6,9-10,14-15,17H2,1H3.
What are the key properties of 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one?
3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one has a molecular weight of 391.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 130377738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).