N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine

C22H39N3 — CID 144722004

IUPACN'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine
SMILESC=CCN(C)CCN(C)CC(=C/C)/C(=N\C)C1CCC(C)(C)C(=C)C1
InChIInChI=1S/C22H39N3/c1-9-13-24(7)14-15-25(8)17-19(10-2)21(23-6)20-11-12-22(4,5)18(3)16-20/h9-10,20H,1,3,11-17H2,2,4-8H3/b19-10-,23-21+
InChIKeyRTBZRVJWLGXGIH-QPGSGLTOSA-N
MW345.58 g/mol
LogP4.44
Rot. Bonds9

About N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine

N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine (PubChem CID 144722004) has the molecular formula C22H39N3 and a molecular weight of 345.58 g/mol. Its IUPAC name is N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine
PubChem CID144722004
Molecular FormulaC22H39N3
Molecular Weight345.58 g/mol
Exact Mass345.31
IUPAC NameN'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine
SMILESC=CCN(C)CCN(C)CC(=C/C)/C(=N\C)C1CCC(C)(C)C(=C)C1
InChIInChI=1S/C22H39N3/c1-9-13-24(7)14-15-25(8)17-19(10-2)21(23-6)20-11-12-22(4,5)18(3)16-20/h9-10,20H,1,3,11-17H2,2,4-8H3/b19-10-,23-21+
InChIKeyRTBZRVJWLGXGIH-QPGSGLTOSA-N
XLogP4.44
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine?
The IUPAC name of N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine (CID 144722004) is N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine?
The canonical SMILES for N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine is C=CCN(C)CCN(C)CC(=C/C)/C(=N\C)C1CCC(C)(C)C(=C)C1.
What is the InChIKey of N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine?
The InChIKey is RTBZRVJWLGXGIH-QPGSGLTOSA-N. The full InChI is InChI=1S/C22H39N3/c1-9-13-24(7)14-15-25(8)17-19(10-2)21(23-6)20-11-12-22(4,5)18(3)16-20/h9-10,20H,1,3,11-17H2,2,4-8H3/b19-10-,23-21+.
What are the key properties of N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine?
N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine has a molecular weight of 345.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-2-[C-(4,4-dimethyl-3-methylidenecyclohexyl)-N-methylcarbonimidoyl]but-2-enyl]-N,N'-dimethyl-N-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 144722004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).