(5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide

C21H35ClN2O3 — CID 144906238

IUPAC(5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide
SMILESC/C=C(Cl)\C=C(/CC)CC(C)(C)CC(=O)N/C(C=O)=C(\CCCCO)NC
InChIInChI=1S/C21H35ClN2O3/c1-6-16(12-17(22)7-2)13-21(3,4)14-20(27)24-19(15-26)18(23-5)10-8-9-11-25/h7,12,15,23,25H,6,8-11,13-14H2,1-5H3,(H,24,27)/b16-12+,17-7+,19-18+
InChIKeyVZPFGZJSEVUVEB-FUAKTYPASA-N
MW398.98 g/mol
LogP4.18
Rot. Bonds13

About (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide

(5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide (PubChem CID 144906238) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide.

Molecular Properties

Compound Name(5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide
PubChem CID144906238
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC Name(5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide
SMILESC/C=C(Cl)\C=C(/CC)CC(C)(C)CC(=O)N/C(C=O)=C(\CCCCO)NC
InChIInChI=1S/C21H35ClN2O3/c1-6-16(12-17(22)7-2)13-21(3,4)14-20(27)24-19(15-26)18(23-5)10-8-9-11-25/h7,12,15,23,25H,6,8-11,13-14H2,1-5H3,(H,24,27)/b16-12+,17-7+,19-18+
InChIKeyVZPFGZJSEVUVEB-FUAKTYPASA-N
XLogP4.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
CID 144906112
3,3-dimethyl-5-(methylcarbamoylamino)-5-oxopentanoic acid
CID 62935282
(2E)-2-ethylidene-7-hydroxyheptanal
CID 11126506
N-tert-butyl-4-hydroxybutanamide
CID 11829724
N-(2,2-dimethylpropyl)-5-hydroxypentanamide
CID 79209264
2-chloro-5-(5-hydroxypentanoylamino)-N-methylbenzamide
CID 79198792
7-hydroxy-2-oxoheptanal
CID 19737750
5-hydroxy-N-[3-(methylamino)-3-oxopropyl]pentanamide
CID 79209725
N,8,8-trimethyldecanamide
CID 89097634
N,N'-ditert-butylhexanediamide
CID 3593481
(3-formyloxy-2,2-dimethylpropyl) 6-hydroxyhexanoate
CID 90713784
4-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148312

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide?
The IUPAC name of (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide (CID 144906238) is (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide.
What is the SMILES notation for (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide?
The canonical SMILES for (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide is C/C=C(Cl)\C=C(/CC)CC(C)(C)CC(=O)N/C(C=O)=C(\CCCCO)NC.
What is the InChIKey of (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide?
The InChIKey is VZPFGZJSEVUVEB-FUAKTYPASA-N. The full InChI is InChI=1S/C21H35ClN2O3/c1-6-16(12-17(22)7-2)13-21(3,4)14-20(27)24-19(15-26)18(23-5)10-8-9-11-25/h7,12,15,23,25H,6,8-11,13-14H2,1-5H3,(H,24,27)/b16-12+,17-7+,19-18+.
What are the key properties of (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide?
(5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide has a molecular weight of 398.98 g/mol, XLogP of 4.18, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-7-chloro-5-ethyl-N-[(E)-7-hydroxy-3-(methylamino)-1-oxohept-2-en-2-yl]-3,3-dimethylnona-5,7-dienamide is sourced from PubChem (CID 144906238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).