(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine

C25H50N2O — CID 163970162

IUPAC(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine
SMILESC/C=C(/CCC[C@@H](CCNC)OC(CCC)C[C@@H](C)CC)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C25H50N2O/c1-7-11-24(18-20(4)8-2)28-23(14-16-26-6)13-10-12-22(9-3)25-15-17-27-19-21(25)5/h9,20-21,23-27H,7-8,10-19H2,1-6H3/b22-9-/t20-,21+,23-,24?,25-/m0/s1
InChIKeySPHZQQHZVLQDHI-ZCUYZDGTSA-N
MW394.69 g/mol
LogP5.95
Rot. Bonds15

About (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine

(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine (PubChem CID 163970162) has the molecular formula C25H50N2O and a molecular weight of 394.69 g/mol. Its IUPAC name is (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine.

Molecular Properties

Compound Name(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine
PubChem CID163970162
Molecular FormulaC25H50N2O
Molecular Weight394.69 g/mol
Exact Mass394.39
IUPAC Name(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine
SMILESC/C=C(/CCC[C@@H](CCNC)OC(CCC)C[C@@H](C)CC)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C25H50N2O/c1-7-11-24(18-20(4)8-2)28-23(14-16-26-6)13-10-12-22(9-3)25-15-17-27-19-21(25)5/h9,20-21,23-27H,7-8,10-19H2,1-6H3/b22-9-/t20-,21+,23-,24?,25-/m0/s1
InChIKeySPHZQQHZVLQDHI-ZCUYZDGTSA-N
XLogP5.95
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

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CID 66657245
4-[(5S)-4,5-dipropylcyclohex-3-en-1-yl]oxypiperidine
CID 68083442
4-(6-Propyldec-1-en-4-yloxy)piperidine
CID 68084406
3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine
CID 71182686
1-[2-methyl-3-[(13Z,16Z)-5-methyldocosa-13,16-dien-5-yl]oxypropyl]piperazine
CID 90222130
4-[3,5-Dimethyl-5-(5-methyloct-5-en-2-yl)-6-(2-methylpropylidene)oxepan-2-yl]piperidine
CID 123239648
4-(1-Octadec-12-enoxyethyl)piperidine
CID 123375311
4-(10-Methyloctadeca-9,12-dienoxy)-4-(9-methyloctadec-12-enoxy)piperidine
CID 123635542
butane;3-(2-cyclohex-3-en-1-yl-8-methylnon-4-en-4-yl)cyclohexene;2-heptoxy-N-methylhexan-1-amine;propane
CID 142833943
4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine
CID 144988971
4-[[(3R)-5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]methyl]piperidine
CID 155439853
4-[2-[(2S,7R)-2,7-dimethyl-2,3,6,7-tetrahydrooxepin-4-yl]ethyl]-4-methylpiperidine
CID 156519250

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine?
The IUPAC name of (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine (CID 163970162) is (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine.
What is the SMILES notation for (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine?
The canonical SMILES for (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine is C/C=C(/CCC[C@@H](CCNC)OC(CCC)C[C@@H](C)CC)[C@H]1CCNC[C@H]1C.
What is the InChIKey of (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine?
The InChIKey is SPHZQQHZVLQDHI-ZCUYZDGTSA-N. The full InChI is InChI=1S/C25H50N2O/c1-7-11-24(18-20(4)8-2)28-23(14-16-26-6)13-10-12-22(9-3)25-15-17-27-19-21(25)5/h9,20-21,23-27H,7-8,10-19H2,1-6H3/b22-9-/t20-,21+,23-,24?,25-/m0/s1.
What are the key properties of (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine?
(Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine has a molecular weight of 394.69 g/mol, XLogP of 5.95, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-N-methyl-3-[(6S)-6-methyloctan-4-yl]oxy-7-[(3S,4S)-3-methylpiperidin-4-yl]non-7-en-1-amine is sourced from PubChem (CID 163970162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).