(2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane

C22H30ClN5O — CID 143211332

IUPAC(2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane
SMILESC.C/C=C\C(=C/C(C#N)=C(\C)OC)\C(=N/C(=C(\C)N)C(N)N)c1ccccc1Cl
InChIInChI=1S/C21H26ClN5O.CH4/c1-5-8-15(11-16(12-23)14(3)28-4)20(17-9-6-7-10-18(17)22)27-19(13(2)24)21(25)26;/h5-11,21H,24-26H2,1-4H3;1H4/b8-5-,15-11+,16-14-,19-13+,27-20+;
InChIKeyDJCFNQOMRVLUND-ACXAKPNOSA-N
MW415.97 g/mol
LogP4.15
Rot. Bonds7

About (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane

(2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane (PubChem CID 143211332) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane.

Molecular Properties

Compound Name(2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane
PubChem CID143211332
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name(2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane
SMILESC.C/C=C\C(=C/C(C#N)=C(\C)OC)\C(=N/C(=C(\C)N)C(N)N)c1ccccc1Cl
InChIInChI=1S/C21H26ClN5O.CH4/c1-5-8-15(11-16(12-23)14(3)28-4)20(17-9-6-7-10-18(17)22)27-19(13(2)24)21(25)26;/h5-11,21H,24-26H2,1-4H3;1H4/b8-5-,15-11+,16-14-,19-13+,27-20+;
InChIKeyDJCFNQOMRVLUND-ACXAKPNOSA-N
XLogP4.15
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane?
The IUPAC name of (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane (CID 143211332) is (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane.
What is the SMILES notation for (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane?
The canonical SMILES for (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane is C.C/C=C\C(=C/C(C#N)=C(\C)OC)\C(=N/C(=C(\C)N)C(N)N)c1ccccc1Cl.
What is the InChIKey of (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane?
The InChIKey is DJCFNQOMRVLUND-ACXAKPNOSA-N. The full InChI is InChI=1S/C21H26ClN5O.CH4/c1-5-8-15(11-16(12-23)14(3)28-4)20(17-9-6-7-10-18(17)22)27-19(13(2)24)21(25)26;/h5-11,21H,24-26H2,1-4H3;1H4/b8-5-,15-11+,16-14-,19-13+,27-20+;.
What are the key properties of (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane?
(2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane has a molecular weight of 415.97 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E,5Z)-4-[C-(2-chlorophenyl)-N-[(E)-1,1,3-triaminobut-2-en-2-yl]carbonimidoyl]-2-(1-methoxyethylidene)hepta-3,5-dienenitrile;methane is sourced from PubChem (CID 143211332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).