ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide

C22H40N4O — CID 142063768

IUPACethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide
SMILESC/C=C\C(=C/CC)CC(CC(C)C)C(=O)N(CCC)Cc1ncn[nH]1.CC
InChIInChI=1S/C20H34N4O.C2H6/c1-6-9-17(10-7-2)13-18(12-16(4)5)20(25)24(11-8-3)14-19-21-15-22-23-19;1-2/h6,9-10,15-16,18H,7-8,11-14H2,1-5H3,(H,21,22,23);1-2H3/b9-6-,17-10+;
InChIKeyKDUHPGOUTDXCJX-GWOHXUROSA-N
MW376.59 g/mol
LogP5.53
Rot. Bonds11

About ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide

ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide (PubChem CID 142063768) has the molecular formula C22H40N4O and a molecular weight of 376.59 g/mol. Its IUPAC name is ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide.

Molecular Properties

Compound Nameethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide
PubChem CID142063768
Molecular FormulaC22H40N4O
Molecular Weight376.59 g/mol
Exact Mass376.32
IUPAC Nameethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide
SMILESC/C=C\C(=C/CC)CC(CC(C)C)C(=O)N(CCC)Cc1ncn[nH]1.CC
InChIInChI=1S/C20H34N4O.C2H6/c1-6-9-17(10-7-2)13-18(12-16(4)5)20(25)24(11-8-3)14-19-21-15-22-23-19;1-2/h6,9-10,15-16,18H,7-8,11-14H2,1-5H3,(H,21,22,23);1-2H3/b9-6-,17-10+;
InChIKeyKDUHPGOUTDXCJX-GWOHXUROSA-N
XLogP5.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-cyclopent-2-en-1-yl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 45824194
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,N,3,3-tetramethylcyclohexene-1-carboxamide
CID 134310638
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 47210667
N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 60983297
2-cyclopent-2-en-1-yl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983300
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 64510340
2-(cyclohexen-1-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511059
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 64511983
2-cyclopent-2-en-1-yl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64511985
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 64512633
n-((4h-1,2,4-Triazol-3-yl)methyl)-2-(cyclopent-2-en-1-yl)-N-methylacetamide
CID 64512826
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 64546830

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide?
The IUPAC name of ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide (CID 142063768) is ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide.
What is the SMILES notation for ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide?
The canonical SMILES for ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide is C/C=C\C(=C/CC)CC(CC(C)C)C(=O)N(CCC)Cc1ncn[nH]1.CC.
What is the InChIKey of ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide?
The InChIKey is KDUHPGOUTDXCJX-GWOHXUROSA-N. The full InChI is InChI=1S/C20H34N4O.C2H6/c1-6-9-17(10-7-2)13-18(12-16(4)5)20(25)24(11-8-3)14-19-21-15-22-23-19;1-2/h6,9-10,15-16,18H,7-8,11-14H2,1-5H3,(H,21,22,23);1-2H3/b9-6-,17-10+;.
What are the key properties of ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide?
ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide has a molecular weight of 376.59 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-(2-methylpropyl)-4-[(Z)-prop-1-enyl]-N-propyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-4-enamide is sourced from PubChem (CID 142063768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).