ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene

C25H43N3O3 — CID 156733130

IUPACethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene
SMILESC/C=C\C/C(=C\C=N\COC(N)=O)C(=O)NCC(C)C.CC.CCCC1C=CC=CC1
InChIInChI=1S/C14H23N3O3.C9H14.C2H6/c1-4-5-6-12(13(18)17-9-11(2)3)7-8-16-10-20-14(15)19;1-2-6-9-7-4-3-5-8-9;1-2/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2,15,19)(H,17,18);3-5,7,9H,2,6,8H2,1H3;1-2H3/b5-4-,12-7+,16-8+;;
InChIKeyPKPSZTDNTMZCQY-UYEWRJBCSA-N
MW433.64 g/mol
LogP5.72
Rot. Bonds10

About ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene

ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene (PubChem CID 156733130) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene
PubChem CID156733130
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Nameethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene
SMILESC/C=C\C/C(=C\C=N\COC(N)=O)C(=O)NCC(C)C.CC.CCCC1C=CC=CC1
InChIInChI=1S/C14H23N3O3.C9H14.C2H6/c1-4-5-6-12(13(18)17-9-11(2)3)7-8-16-10-20-14(15)19;1-2-6-9-7-4-3-5-8-9;1-2/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2,15,19)(H,17,18);3-5,7,9H,2,6,8H2,1H3;1-2H3/b5-4-,12-7+,16-8+;;
InChIKeyPKPSZTDNTMZCQY-UYEWRJBCSA-N
XLogP5.72
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene?
The IUPAC name of ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene (CID 156733130) is ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene?
The canonical SMILES for ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene is C/C=C\C/C(=C\C=N\COC(N)=O)C(=O)NCC(C)C.CC.CCCC1C=CC=CC1.
What is the InChIKey of ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene?
The InChIKey is PKPSZTDNTMZCQY-UYEWRJBCSA-N. The full InChI is InChI=1S/C14H23N3O3.C9H14.C2H6/c1-4-5-6-12(13(18)17-9-11(2)3)7-8-16-10-20-14(15)19;1-2-6-9-7-4-3-5-8-9;1-2/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2,15,19)(H,17,18);3-5,7,9H,2,6,8H2,1H3;1-2H3/b5-4-,12-7+,16-8+;;.
What are the key properties of ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene?
ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene has a molecular weight of 433.64 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 156733130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).