(3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine

C33H51N7O2 — CID 170635465

IUPAC(3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C=C\N.CCC/C=C/C(=C\C(NC(=O)C1=C(C)\C=N/C=C/C(CC)/N=C\1)=C(C)C)NC(=O)CN1CCCCC1
InChIInChI=1S/C29H43N5O2.C4H8N2/c1-6-8-10-13-25(32-28(35)21-34-16-11-9-12-17-34)18-27(22(3)4)33-29(36)26-20-31-24(7-2)14-15-30-19-23(26)5;1-6-4-2-3-5/h10,13-15,18-20,24H,6-9,11-12,16-17,21H2,1-5H3,(H,32,35)(H,33,36);2-4H,5H2,1H3/b13-10+,15-14+,25-18+,26-23-,30-19-,31-20-;3-2-,6-4+
InChIKeyUATWFPOMFDWMMM-PTCADAFISA-N
MW577.82 g/mol
LogP5.16
Rot. Bonds11

About (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine

(3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine (PubChem CID 170635465) has the molecular formula C33H51N7O2 and a molecular weight of 577.82 g/mol. Its IUPAC name is (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name(3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine
PubChem CID170635465
Molecular FormulaC33H51N7O2
Molecular Weight577.82 g/mol
Exact Mass577.41
IUPAC Name(3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C=C\N.CCC/C=C/C(=C\C(NC(=O)C1=C(C)\C=N/C=C/C(CC)/N=C\1)=C(C)C)NC(=O)CN1CCCCC1
InChIInChI=1S/C29H43N5O2.C4H8N2/c1-6-8-10-13-25(32-28(35)21-34-16-11-9-12-17-34)18-27(22(3)4)33-29(36)26-20-31-24(7-2)14-15-30-19-23(26)5;1-6-4-2-3-5/h10,13-15,18-20,24H,6-9,11-12,16-17,21H2,1-5H3,(H,32,35)(H,33,36);2-4H,5H2,1H3/b13-10+,15-14+,25-18+,26-23-,30-19-,31-20-;3-2-,6-4+
InChIKeyUATWFPOMFDWMMM-PTCADAFISA-N
XLogP5.16
TPSA124.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.82
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine?
The IUPAC name of (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine (CID 170635465) is (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine is C/N=C/C=C\N.CCC/C=C/C(=C\C(NC(=O)C1=C(C)\C=N/C=C/C(CC)/N=C\1)=C(C)C)NC(=O)CN1CCCCC1.
What is the InChIKey of (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine?
The InChIKey is UATWFPOMFDWMMM-PTCADAFISA-N. The full InChI is InChI=1S/C29H43N5O2.C4H8N2/c1-6-8-10-13-25(32-28(35)21-34-16-11-9-12-17-34)18-27(22(3)4)33-29(36)26-20-31-24(7-2)14-15-30-19-23(26)5;1-6-4-2-3-5/h10,13-15,18-20,24H,6-9,11-12,16-17,21H2,1-5H3,(H,32,35)(H,33,36);2-4H,5H2,1H3/b13-10+,15-14+,25-18+,26-23-,30-19-,31-20-;3-2-,6-4+.
What are the key properties of (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine?
(3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine has a molecular weight of 577.82 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 170635465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).