(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one

C19H35NO — CID 171575970

IUPAC(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one
SMILESC=CCCN(C(C)C)[C@@H](CC1CCCCC1)C(=O)C(C)C
InChIInChI=1S/C19H35NO/c1-6-7-13-20(16(4)5)18(19(21)15(2)3)14-17-11-9-8-10-12-17/h6,15-18H,1,7-14H2,2-5H3/t18-/m0/s1
InChIKeyCIEGWQKDHFFFMO-SFHVURJKSA-N
MW293.50 g/mol
LogP4.84
Rot. Bonds9

About (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one

(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one (PubChem CID 171575970) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one
PubChem CID171575970
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one
SMILESC=CCCN(C(C)C)[C@@H](CC1CCCCC1)C(=O)C(C)C
InChIInChI=1S/C19H35NO/c1-6-7-13-20(16(4)5)18(19(21)15(2)3)14-17-11-9-8-10-12-17/h6,15-18H,1,7-14H2,2-5H3/t18-/m0/s1
InChIKeyCIEGWQKDHFFFMO-SFHVURJKSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one?
The IUPAC name of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one (CID 171575970) is (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one.
What is the SMILES notation for (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one?
The canonical SMILES for (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one is C=CCCN(C(C)C)[C@@H](CC1CCCCC1)C(=O)C(C)C.
What is the InChIKey of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one?
The InChIKey is CIEGWQKDHFFFMO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H35NO/c1-6-7-13-20(16(4)5)18(19(21)15(2)3)14-17-11-9-8-10-12-17/h6,15-18H,1,7-14H2,2-5H3/t18-/m0/s1.
What are the key properties of (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one?
(2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one has a molecular weight of 293.50 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[but-3-enyl(propan-2-yl)amino]-1-cyclohexyl-4-methylpentan-3-one is sourced from PubChem (CID 171575970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).