2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine

C26H49N3 — CID 134570240

IUPAC2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine
SMILESC=C(CCC)C(=C)N(CC(CC)NC)C1CNCC(C(=C)CCCCCCC)C1
InChIInChI=1S/C26H49N3/c1-8-11-12-13-14-16-22(5)24-17-26(19-28-18-24)29(20-25(10-3)27-7)23(6)21(4)15-9-2/h24-28H,4-6,8-20H2,1-3,7H3
InChIKeyKQTFXVBEESNAGM-UHFFFAOYSA-N
MW403.70 g/mol
LogP6.05
Rot. Bonds16

About 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine

2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine (PubChem CID 134570240) has the molecular formula C26H49N3 and a molecular weight of 403.70 g/mol. Its IUPAC name is 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine
PubChem CID134570240
Molecular FormulaC26H49N3
Molecular Weight403.70 g/mol
Exact Mass403.39
IUPAC Name2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine
SMILESC=C(CCC)C(=C)N(CC(CC)NC)C1CNCC(C(=C)CCCCCCC)C1
InChIInChI=1S/C26H49N3/c1-8-11-12-13-14-16-22(5)24-17-26(19-28-18-24)29(20-25(10-3)27-7)23(6)21(4)15-9-2/h24-28H,4-6,8-20H2,1-3,7H3
InChIKeyKQTFXVBEESNAGM-UHFFFAOYSA-N
XLogP6.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,2-difluoro-5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569223
3-[4-(1,1-difluoro-5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569319
3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569417
3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569488
(3R)-N-(1-cyclopentylethyl)-2-(3,3-dimethylpiperidin-1-yl)-5-methylhex-1-en-3-amine
CID 68097662
(1R)-N-(1-cyclopentylethyl)-1-cyclopropyl-2-(3,3-dimethylpiperidin-1-yl)prop-2-en-1-amine
CID 68097974
(1S)-1-cyclohexyl-2-N-(1-cyclohexylethyl)-1-N-methylprop-2-ene-1,2-diamine
CID 68348147
(1S)-1-cyclohexyl-N-methyl-2-piperazin-1-ylprop-2-en-1-amine
CID 70299271
(1S)-1-cyclohexyl-N-methyl-2-piperidin-1-ylprop-2-en-1-amine
CID 70301730
(3S)-N,4-dimethyl-2-(2-methylpiperidin-1-yl)pent-1-en-3-amine
CID 89058642
(2S)-1-cyclohexyl-2-N-hex-1-en-2-ylpent-4-ene-2,3-diamine
CID 89065777
N-heptan-4-yl-4,8-dimethylnona-1,8-dien-2-amine
CID 126510679

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine?
The IUPAC name of 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine (CID 134570240) is 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine?
The canonical SMILES for 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine is C=C(CCC)C(=C)N(CC(CC)NC)C1CNCC(C(=C)CCCCCCC)C1.
What is the InChIKey of 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine?
The InChIKey is KQTFXVBEESNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3/c1-8-11-12-13-14-16-22(5)24-17-26(19-28-18-24)29(20-25(10-3)27-7)23(6)21(4)15-9-2/h24-28H,4-6,8-20H2,1-3,7H3.
What are the key properties of 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine?
2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine has a molecular weight of 403.70 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-1-N-(3-methylidenehex-1-en-2-yl)-1-N-(5-non-1-en-2-ylpiperidin-3-yl)butane-1,2-diamine is sourced from PubChem (CID 134570240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).