3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one

C17H24N2O — CID 142205965

IUPAC3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one
SMILESCC1=CCC(C(=O)CCNC2=C(N)CCCC2)=CC=C1
InChIInChI=1S/C17H24N2O/c1-13-5-4-6-14(10-9-13)17(20)11-12-19-16-8-3-2-7-15(16)18/h4-6,9,19H,2-3,7-8,10-12,18H2,1H3
InChIKeyOJIKVCULPNLKQO-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.11
Rot. Bonds5

About 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one

3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one (PubChem CID 142205965) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one
PubChem CID142205965
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one
SMILESCC1=CCC(C(=O)CCNC2=C(N)CCCC2)=CC=C1
InChIInChI=1S/C17H24N2O/c1-13-5-4-6-14(10-9-13)17(20)11-12-19-16-8-3-2-7-15(16)18/h4-6,9,19H,2-3,7-8,10-12,18H2,1H3
InChIKeyOJIKVCULPNLKQO-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one?
The IUPAC name of 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one (CID 142205965) is 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one.
What is the SMILES notation for 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one?
The canonical SMILES for 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one is CC1=CCC(C(=O)CCNC2=C(N)CCCC2)=CC=C1.
What is the InChIKey of 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one?
The InChIKey is OJIKVCULPNLKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-5-4-6-14(10-9-13)17(20)11-12-19-16-8-3-2-7-15(16)18/h4-6,9,19H,2-3,7-8,10-12,18H2,1H3.
What are the key properties of 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one?
3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminocyclohexen-1-yl)amino]-1-(5-methylcyclohepta-1,3,5-trien-1-yl)propan-1-one is sourced from PubChem (CID 142205965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).