ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine

C37H63N3 — CID 145300589

IUPACethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine
SMILESCC.CCCC(CCN(C)C(C)C)NC1CCN(C)CC1.CCc1ccc(C)cc1/C=C(\C)c1cccc(C)c1
InChIInChI=1S/C19H22.C16H35N3.C2H6/c1-5-17-10-9-15(3)12-19(17)13-16(4)18-8-6-7-14(2)11-18;1-6-7-15(10-13-19(5)14(2)3)17-16-8-11-18(4)12-9-16;1-2/h6-13H,5H2,1-4H3;14-17H,6-13H2,1-5H3;1-2H3/b16-13+;;
InChIKeyHJBQUOCSQCWGIT-YNHPUKFJSA-N
MW549.93 g/mol
LogP9.02
Rot. Bonds11

About ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine

ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine (PubChem CID 145300589) has the molecular formula C37H63N3 and a molecular weight of 549.93 g/mol. Its IUPAC name is ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine.

Molecular Properties

Compound Nameethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine
PubChem CID145300589
Molecular FormulaC37H63N3
Molecular Weight549.93 g/mol
Exact Mass549.50
IUPAC Nameethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine
SMILESCC.CCCC(CCN(C)C(C)C)NC1CCN(C)CC1.CCc1ccc(C)cc1/C=C(\C)c1cccc(C)c1
InChIInChI=1S/C19H22.C16H35N3.C2H6/c1-5-17-10-9-15(3)12-19(17)13-16(4)18-8-6-7-14(2)11-18;1-6-7-15(10-13-19(5)14(2)3)17-16-8-11-18(4)12-9-16;1-2/h6-13H,5H2,1-4H3;14-17H,6-13H2,1-5H3;1-2H3/b16-13+;;
InChIKeyHJBQUOCSQCWGIT-YNHPUKFJSA-N
XLogP9.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine?
The IUPAC name of ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine (CID 145300589) is ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine.
What is the SMILES notation for ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine?
The canonical SMILES for ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine is CC.CCCC(CCN(C)C(C)C)NC1CCN(C)CC1.CCc1ccc(C)cc1/C=C(\C)c1cccc(C)c1.
What is the InChIKey of ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine?
The InChIKey is HJBQUOCSQCWGIT-YNHPUKFJSA-N. The full InChI is InChI=1S/C19H22.C16H35N3.C2H6/c1-5-17-10-9-15(3)12-19(17)13-16(4)18-8-6-7-14(2)11-18;1-6-7-15(10-13-19(5)14(2)3)17-16-8-11-18(4)12-9-16;1-2/h6-13H,5H2,1-4H3;14-17H,6-13H2,1-5H3;1-2H3/b16-13+;;.
What are the key properties of ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine?
ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine has a molecular weight of 549.93 g/mol, XLogP of 9.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene;1-N-methyl-3-N-(1-methylpiperidin-4-yl)-1-N-propan-2-ylhexane-1,3-diamine is sourced from PubChem (CID 145300589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).