N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide

C20H34N4O3 — CID 143145283

IUPACN-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide
SMILESCCCC[C@@H]1CN(C)N(C=O)C(NC=O)CN(CCC2=CCCCC2)C1=O
InChIInChI=1S/C20H34N4O3/c1-3-4-10-18-13-22(2)24(16-26)19(21-15-25)14-23(20(18)27)12-11-17-8-6-5-7-9-17/h8,15-16,18-19H,3-7,9-14H2,1-2H3,(H,21,25)/t18-,19?/m1/s1
InChIKeyIUKBNMJQKCFEIX-MRTLOADZSA-N
MW378.52 g/mol
LogP1.90
Rot. Bonds9

About N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide

N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide (PubChem CID 143145283) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide.

Molecular Properties

Compound NameN-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide
PubChem CID143145283
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC NameN-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide
SMILESCCCC[C@@H]1CN(C)N(C=O)C(NC=O)CN(CCC2=CCCCC2)C1=O
InChIInChI=1S/C20H34N4O3/c1-3-4-10-18-13-22(2)24(16-26)19(21-15-25)14-23(20(18)27)12-11-17-8-6-5-7-9-17/h8,15-16,18-19H,3-7,9-14H2,1-2H3,(H,21,25)/t18-,19?/m1/s1
InChIKeyIUKBNMJQKCFEIX-MRTLOADZSA-N
XLogP1.90
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 113182353
(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889027
N-[2-(cyclohexen-1-yl)ethyl]-N-[(2-formyl-1-methyl-5-oxo-4-propyl-1,2,4-triazinan-3-yl)methyl]acetamide
CID 142956131
1-butylcyclononene
CID 56981158
4-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolidin-2-one
CID 82158446
1-octylcyclohexene
CID 519088
1-pentylcyclododecene
CID 150654776
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
1-[2-(cyclohexen-1-yl)ethyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113182280
1-[2-(cyclohexen-1-yl)ethyl]-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 113182346
5-(aminomethyl)-3-[2-(cyclohexen-1-yl)ethyl]-1,3-oxazolidin-2-one
CID 82023084

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide?
The IUPAC name of N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide (CID 143145283) is N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide.
What is the SMILES notation for N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide?
The canonical SMILES for N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide is CCCC[C@@H]1CN(C)N(C=O)C(NC=O)CN(CCC2=CCCCC2)C1=O.
What is the InChIKey of N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide?
The InChIKey is IUKBNMJQKCFEIX-MRTLOADZSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-3-4-10-18-13-22(2)24(16-26)19(21-15-25)14-23(20(18)27)12-11-17-8-6-5-7-9-17/h8,15-16,18-19H,3-7,9-14H2,1-2H3,(H,21,25)/t18-,19?/m1/s1.
What are the key properties of N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide?
N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide has a molecular weight of 378.52 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-butyl-5-[2-(cyclohexen-1-yl)ethyl]-2-formyl-1-methyl-6-oxo-1,2,5-triazocan-3-yl]formamide is sourced from PubChem (CID 143145283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).