2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine

C22H43N5 — CID 123321481

IUPAC2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine
SMILESC=C(CCNCC1CNCCC=C(C)CCNC1)CC(CC)(CN)/N=C/C
InChIInChI=1S/C22H43N5/c1-5-22(18-23,27-6-2)14-20(4)10-13-26-17-21-15-24-11-7-8-19(3)9-12-25-16-21/h6,8,21,24-26H,4-5,7,9-18,23H2,1-3H3/b19-8?,27-6+
InChIKeyXBJMTRAQAMNESW-GDEVJFLKSA-N
MW377.62 g/mol
LogP2.65
Rot. Bonds10

About 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine

2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine (PubChem CID 123321481) has the molecular formula C22H43N5 and a molecular weight of 377.62 g/mol. Its IUPAC name is 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine.

Molecular Properties

Compound Name2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine
PubChem CID123321481
Molecular FormulaC22H43N5
Molecular Weight377.62 g/mol
Exact Mass377.35
IUPAC Name2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine
SMILESC=C(CCNCC1CNCCC=C(C)CCNC1)CC(CC)(CN)/N=C/C
InChIInChI=1S/C22H43N5/c1-5-22(18-23,27-6-2)14-20(4)10-13-26-17-21-15-24-11-7-8-19(3)9-12-25-16-21/h6,8,21,24-26H,4-5,7,9-18,23H2,1-3H3/b19-8?,27-6+
InChIKeyXBJMTRAQAMNESW-GDEVJFLKSA-N
XLogP2.65
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,5-diethyl-3-methyl-9-methyliminonon-3-en-1-amine
CID 123998295
ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine
CID 143825821
3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine
CID 143825822

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine?
The IUPAC name of 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine (CID 123321481) is 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine.
What is the SMILES notation for 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine?
The canonical SMILES for 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine is C=C(CCNCC1CNCCC=C(C)CCNC1)CC(CC)(CN)/N=C/C.
What is the InChIKey of 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine?
The InChIKey is XBJMTRAQAMNESW-GDEVJFLKSA-N. The full InChI is InChI=1S/C22H43N5/c1-5-22(18-23,27-6-2)14-20(4)10-13-26-17-21-15-24-11-7-8-19(3)9-12-25-16-21/h6,8,21,24-26H,4-5,7,9-18,23H2,1-3H3/b19-8?,27-6+.
What are the key properties of 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine?
2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine has a molecular weight of 377.62 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine is sourced from PubChem (CID 123321481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).