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

C19H27NO — CID 12005401

IUPAC3-(heptylamino)-5-phenylcyclohex-2-en-1-one
SMILESCCCCCCCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C19H27NO/c1-2-3-4-5-9-12-20-18-13-17(14-19(21)15-18)16-10-7-6-8-11-16/h6-8,10-11,15,17,20H,2-5,9,12-14H2,1H3
InChIKeyYQTNHZMIGYHPRP-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.58
Rot. Bonds8

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

3-(heptylamino)-5-phenylcyclohex-2-en-1-one (PubChem CID 12005401) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-(heptylamino)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(heptylamino)-5-phenylcyclohex-2-en-1-one
PubChem CID12005401
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name3-(heptylamino)-5-phenylcyclohex-2-en-1-one
SMILESCCCCCCCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C19H27NO/c1-2-3-4-5-9-12-20-18-13-17(14-19(21)15-18)16-10-7-6-8-11-16/h6-8,10-11,15,17,20H,2-5,9,12-14H2,1H3
InChIKeyYQTNHZMIGYHPRP-UHFFFAOYSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.58
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-(heptylamino)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-(heptylamino)-5-phenylcyclohex-2-en-1-one (CID 12005401) is 3-(heptylamino)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(heptylamino)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-(heptylamino)-5-phenylcyclohex-2-en-1-one is CCCCCCCNC1=CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 3-(heptylamino)-5-phenylcyclohex-2-en-1-one?
The InChIKey is YQTNHZMIGYHPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-2-3-4-5-9-12-20-18-13-17(14-19(21)15-18)16-10-7-6-8-11-16/h6-8,10-11,15,17,20H,2-5,9,12-14H2,1H3.
What are the key properties of 3-(heptylamino)-5-phenylcyclohex-2-en-1-one?
3-(heptylamino)-5-phenylcyclohex-2-en-1-one has a molecular weight of 285.43 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptylamino)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 12005401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).