N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide

C31H51N3 — CID 123233034

IUPACN'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide
SMILES[H]/N=C(C)/C(=C/C)C(/N=C(\NC(/C=C\C(C)C1CCC(CC)CC1)=C/C)C(C)CC)=C(\C)C1CC1
InChIInChI=1S/C31H51N3/c1-9-21(5)31(34-30(23(7)27-18-19-27)29(12-4)24(8)32)33-28(11-3)20-13-22(6)26-16-14-25(10-2)15-17-26/h11-13,20-22,25-27,32H,9-10,14-19H2,1-8H3,(H,33,34)/b20-13-,28-11+,29-12-,30-23-,32-24+
InChIKeyRBPNYFGSPFUEQY-VVJBXKKBSA-N
MW465.77 g/mol
LogP9.00
Rot. Bonds11

About N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide

N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide (PubChem CID 123233034) has the molecular formula C31H51N3 and a molecular weight of 465.77 g/mol. Its IUPAC name is N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide.

Molecular Properties

Compound NameN'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide
PubChem CID123233034
Molecular FormulaC31H51N3
Molecular Weight465.77 g/mol
Exact Mass465.41
IUPAC NameN'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide
SMILES[H]/N=C(C)/C(=C/C)C(/N=C(\NC(/C=C\C(C)C1CCC(CC)CC1)=C/C)C(C)CC)=C(\C)C1CC1
InChIInChI=1S/C31H51N3/c1-9-21(5)31(34-30(23(7)27-18-19-27)29(12-4)24(8)32)33-28(11-3)20-13-22(6)26-16-14-25(10-2)15-17-26/h11-13,20-22,25-27,32H,9-10,14-19H2,1-8H3,(H,33,34)/b20-13-,28-11+,29-12-,30-23-,32-24+
InChIKeyRBPNYFGSPFUEQY-VVJBXKKBSA-N
XLogP9.00
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.77
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,4Z)-2-imino-N'-methyl-4-(3-methylbutan-2-yl)-N-(7-methylnona-2,7-dien-2-yl)-3-propylideneocta-4,6-dienimidamide
CID 123960329
ethane;(5E,6E)-4-ethyl-2-methyl-4-(2-methylcyclopropyl)-5-prop-2-enylidene-6-propylidene-1H-pyrimidine
CID 144633833
N'-[(4E,6Z)-6-cyclohexyl-5-methyl-3-methylideneocta-4,6-dien-4-yl]-N-prop-1-en-2-ylethanimidamide
CID 167215336
(5E,6E)-4-ethyl-2-methyl-4-(2-methylcyclopropyl)-5-prop-2-enylidene-6-propylidene-1H-pyrimidine
CID 144633834

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide?
The IUPAC name of N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide (CID 123233034) is N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide.
What is the SMILES notation for N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide?
The canonical SMILES for N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide is [H]/N=C(C)/C(=C/C)C(/N=C(\NC(/C=C\C(C)C1CCC(CC)CC1)=C/C)C(C)CC)=C(\C)C1CC1.
What is the InChIKey of N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide?
The InChIKey is RBPNYFGSPFUEQY-VVJBXKKBSA-N. The full InChI is InChI=1S/C31H51N3/c1-9-21(5)31(34-30(23(7)27-18-19-27)29(12-4)24(8)32)33-28(11-3)20-13-22(6)26-16-14-25(10-2)15-17-26/h11-13,20-22,25-27,32H,9-10,14-19H2,1-8H3,(H,33,34)/b20-13-,28-11+,29-12-,30-23-,32-24+.
What are the key properties of N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide?
N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide has a molecular weight of 465.77 g/mol, XLogP of 9.00, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z,4E)-2-cyclopropyl-4-ethanimidoylhexa-2,4-dien-3-yl]-N-[(2E,4Z)-6-(4-ethylcyclohexyl)hepta-2,4-dien-3-yl]-2-methylbutanimidamide is sourced from PubChem (CID 123233034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).