(3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one

C19H31NO — CID 89305985

IUPAC(3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one
SMILESC=C(N[C@@H](CC1=CC=CCC1C)C(C)=O)[C@@H](C)CCCC
InChIInChI=1S/C19H31NO/c1-6-7-10-14(2)16(4)20-19(17(5)21)13-18-12-9-8-11-15(18)3/h8-9,12,14-15,19-20H,4,6-7,10-11,13H2,1-3,5H3/t14-,15?,19-/m0/s1
InChIKeyBSHHHXWTMKXXGN-OCGXIWQUSA-N
MW289.46 g/mol
LogP4.79
Rot. Bonds9

About (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one

(3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one (PubChem CID 89305985) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one.

Molecular Properties

Compound Name(3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one
PubChem CID89305985
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one
SMILESC=C(N[C@@H](CC1=CC=CCC1C)C(C)=O)[C@@H](C)CCCC
InChIInChI=1S/C19H31NO/c1-6-7-10-14(2)16(4)20-19(17(5)21)13-18-12-9-8-11-15(18)3/h8-9,12,14-15,19-20H,4,6-7,10-11,13H2,1-3,5H3/t14-,15?,19-/m0/s1
InChIKeyBSHHHXWTMKXXGN-OCGXIWQUSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one?
The IUPAC name of (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one (CID 89305985) is (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one.
What is the SMILES notation for (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one?
The canonical SMILES for (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one is C=C(N[C@@H](CC1=CC=CCC1C)C(C)=O)[C@@H](C)CCCC.
What is the InChIKey of (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one?
The InChIKey is BSHHHXWTMKXXGN-OCGXIWQUSA-N. The full InChI is InChI=1S/C19H31NO/c1-6-7-10-14(2)16(4)20-19(17(5)21)13-18-12-9-8-11-15(18)3/h8-9,12,14-15,19-20H,4,6-7,10-11,13H2,1-3,5H3/t14-,15?,19-/m0/s1.
What are the key properties of (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one?
(3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one has a molecular weight of 289.46 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-methylcyclohexa-1,3-dien-1-yl)-3-[[(3S)-3-methylhept-1-en-2-yl]amino]butan-2-one is sourced from PubChem (CID 89305985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).