2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C27H40N2O5 — CID 167164140

IUPAC2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1c(C)cccc1/C=C\CCCOCC(=O)CC(C)(C)C
InChIInChI=1S/C27H40N2O5/c1-20-12-10-14-21(13-8-7-9-17-34-19-22(31)18-27(2,3)4)24(20)26(33)29(6)23(15-11-16-30)25(32)28-5/h8,10,12-14,16,23H,7,9,11,15,17-19H2,1-6H3,(H,28,32)/b13-8-
InChIKeyQJJORLPCJTZPMN-JYRVWZFOSA-N
MW472.63 g/mol
LogP3.98
Rot. Bonds14

About 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 167164140) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID167164140
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1c(C)cccc1/C=C\CCCOCC(=O)CC(C)(C)C
InChIInChI=1S/C27H40N2O5/c1-20-12-10-14-21(13-8-7-9-17-34-19-22(31)18-27(2,3)4)24(20)26(33)29(6)23(15-11-16-30)25(32)28-5/h8,10,12-14,16,23H,7,9,11,15,17-19H2,1-6H3,(H,28,32)/b13-8-
InChIKeyQJJORLPCJTZPMN-JYRVWZFOSA-N
XLogP3.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 167164140) is 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C)C(=O)c1c(C)cccc1/C=C\CCCOCC(=O)CC(C)(C)C.
What is the InChIKey of 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is QJJORLPCJTZPMN-JYRVWZFOSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-20-12-10-14-21(13-8-7-9-17-34-19-22(31)18-27(2,3)4)24(20)26(33)29(6)23(15-11-16-30)25(32)28-5/h8,10,12-14,16,23H,7,9,11,15,17-19H2,1-6H3,(H,28,32)/b13-8-.
What are the key properties of 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 472.63 g/mol, XLogP of 3.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-5-(4,4-dimethyl-2-oxopentoxy)pent-1-enyl]-N,6-dimethyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 167164140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).