3-(pentylamino)-5-phenylcyclohex-2-en-1-one

C17H23NO — CID 4040614

IUPAC3-(pentylamino)-5-phenylcyclohex-2-en-1-one
SMILESCCCCCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H23NO/c1-2-3-7-10-18-16-11-15(12-17(19)13-16)14-8-5-4-6-9-14/h4-6,8-9,13,15,18H,2-3,7,10-12H2,1H3
InChIKeyYSHXWVNUZDKYJC-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.80
Rot. Bonds6

About 3-(pentylamino)-5-phenylcyclohex-2-en-1-one

3-(pentylamino)-5-phenylcyclohex-2-en-1-one (PubChem CID 4040614) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(pentylamino)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(pentylamino)-5-phenylcyclohex-2-en-1-one
PubChem CID4040614
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name3-(pentylamino)-5-phenylcyclohex-2-en-1-one
SMILESCCCCCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H23NO/c1-2-3-7-10-18-16-11-15(12-17(19)13-16)14-8-5-4-6-9-14/h4-6,8-9,13,15,18H,2-3,7,10-12H2,1H3
InChIKeyYSHXWVNUZDKYJC-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pentylamino)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-(pentylamino)-5-phenylcyclohex-2-en-1-one (CID 4040614) is 3-(pentylamino)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(pentylamino)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-(pentylamino)-5-phenylcyclohex-2-en-1-one is CCCCCNC1=CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 3-(pentylamino)-5-phenylcyclohex-2-en-1-one?
The InChIKey is YSHXWVNUZDKYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-3-7-10-18-16-11-15(12-17(19)13-16)14-8-5-4-6-9-14/h4-6,8-9,13,15,18H,2-3,7,10-12H2,1H3.
What are the key properties of 3-(pentylamino)-5-phenylcyclohex-2-en-1-one?
3-(pentylamino)-5-phenylcyclohex-2-en-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentylamino)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 4040614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).