(3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane

C46H91N3O — CID 143357760

IUPAC(3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane
SMILESC=C(C)CC(C)C1(C)CCCCC1.C=C(C)NC(CCC)C(C)(C)C.C=C(N)C(=C)C(CC(C)CC)NC(=O)C(C)[C@H](CCC)C(C)C.CC
InChIInChI=1S/C20H38N2O.C13H24.C11H23N.C2H6/c1-9-11-18(13(3)4)16(7)20(23)22-19(12-14(5)10-2)15(6)17(8)21;1-11(2)10-12(3)13(4)8-6-5-7-9-13;1-7-8-10(11(4,5)6)12-9(2)3;1-2/h13-14,16,18-19H,6,8-12,21H2,1-5,7H3,(H,22,23);12H,1,5-10H2,2-4H3;10,12H,2,7-8H2,1,3-6H3;1-2H3/t14?,16?,18-,19?;;;/m1.../s1
InChIKeyXSPWEPZRHWVXMJ-SZTVYYBOSA-N
MW702.25 g/mol
LogP13.55
Rot. Bonds18

About (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane

(3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane (PubChem CID 143357760) has the molecular formula C46H91N3O and a molecular weight of 702.25 g/mol. Its IUPAC name is (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane.

Molecular Properties

Compound Name(3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane
PubChem CID143357760
Molecular FormulaC46H91N3O
Molecular Weight702.25 g/mol
Exact Mass701.72
IUPAC Name(3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane
SMILESC=C(C)CC(C)C1(C)CCCCC1.C=C(C)NC(CCC)C(C)(C)C.C=C(N)C(=C)C(CC(C)CC)NC(=O)C(C)[C@H](CCC)C(C)C.CC
InChIInChI=1S/C20H38N2O.C13H24.C11H23N.C2H6/c1-9-11-18(13(3)4)16(7)20(23)22-19(12-14(5)10-2)15(6)17(8)21;1-11(2)10-12(3)13(4)8-6-5-7-9-13;1-7-8-10(11(4,5)6)12-9(2)3;1-2/h13-14,16,18-19H,6,8-12,21H2,1-5,7H3,(H,22,23);12H,1,5-10H2,2-4H3;10,12H,2,7-8H2,1,3-6H3;1-2H3/t14?,16?,18-,19?;;;/m1.../s1
InChIKeyXSPWEPZRHWVXMJ-SZTVYYBOSA-N
XLogP13.55
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.25
LogP ≤ 513.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane?
The IUPAC name of (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane (CID 143357760) is (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane.
What is the SMILES notation for (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane?
The canonical SMILES for (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane is C=C(C)CC(C)C1(C)CCCCC1.C=C(C)NC(CCC)C(C)(C)C.C=C(N)C(=C)C(CC(C)CC)NC(=O)C(C)[C@H](CCC)C(C)C.CC.
What is the InChIKey of (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane?
The InChIKey is XSPWEPZRHWVXMJ-SZTVYYBOSA-N. The full InChI is InChI=1S/C20H38N2O.C13H24.C11H23N.C2H6/c1-9-11-18(13(3)4)16(7)20(23)22-19(12-14(5)10-2)15(6)17(8)21;1-11(2)10-12(3)13(4)8-6-5-7-9-13;1-7-8-10(11(4,5)6)12-9(2)3;1-2/h13-14,16,18-19H,6,8-12,21H2,1-5,7H3,(H,22,23);12H,1,5-10H2,2-4H3;10,12H,2,7-8H2,1,3-6H3;1-2H3/t14?,16?,18-,19?;;;/m1.../s1.
What are the key properties of (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane?
(3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane has a molecular weight of 702.25 g/mol, XLogP of 13.55, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-amino-6-methyl-3-methylideneoct-1-en-4-yl)-2-methyl-3-propan-2-ylhexanamide;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;1-methyl-1-(4-methylpent-4-en-2-yl)cyclohexane is sourced from PubChem (CID 143357760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).