octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate

C25H48N4O2 — CID 175368764

IUPACoctyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate
SMILESCCCCCCCCOC(=O)C1=C[C@@H](CC(CC)CC)[C@@H](NC(C)C)[C@@H](N=C(N)N)C1
InChIInChI=1S/C25H48N4O2/c1-6-9-10-11-12-13-14-31-24(30)21-16-20(15-19(7-2)8-3)23(28-18(4)5)22(17-21)29-25(26)27/h16,18-20,22-23,28H,6-15,17H2,1-5H3,(H4,26,27,29)/t20-,22+,23-/m1/s1
InChIKeyIRXODZSICRMFLD-AKIFATBCSA-N
MW436.69 g/mol
LogP4.67
Rot. Bonds15

About octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate

octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate (PubChem CID 175368764) has the molecular formula C25H48N4O2 and a molecular weight of 436.69 g/mol. Its IUPAC name is octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameoctyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate
PubChem CID175368764
Molecular FormulaC25H48N4O2
Molecular Weight436.69 g/mol
Exact Mass436.38
IUPAC Nameoctyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate
SMILESCCCCCCCCOC(=O)C1=C[C@@H](CC(CC)CC)[C@@H](NC(C)C)[C@@H](N=C(N)N)C1
InChIInChI=1S/C25H48N4O2/c1-6-9-10-11-12-13-14-31-24(30)21-16-20(15-19(7-2)8-3)23(28-18(4)5)22(17-21)29-25(26)27/h16,18-20,22-23,28H,6-15,17H2,1-5H3,(H4,26,27,29)/t20-,22+,23-/m1/s1
InChIKeyIRXODZSICRMFLD-AKIFATBCSA-N
XLogP4.67
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.69
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate with MolForge

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Related Compounds

tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379
methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate
CID 59954547
octadecyl 3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23380458
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-ethylhexyl pentadecyl carbonate
CID 91693131
(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
CID 10290979
heptyl N-(2-ethylhexoxycarbonylimino)carbamate
CID 140646322
octyl N-(2-ethylhexoxycarbonylimino)carbamate
CID 140646226
pentyl cyclopentene-1-carboxylate
CID 86197593
hexyl 3-[4-(3-hexoxy-2-methyl-3-oxopropyl)-2,5-dioxocyclohexyl]-2-methylpropanoate
CID 21284037
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066838

Frequently Asked Questions

What is the IUPAC name of octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate?
The IUPAC name of octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate (CID 175368764) is octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate?
The canonical SMILES for octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate is CCCCCCCCOC(=O)C1=C[C@@H](CC(CC)CC)[C@@H](NC(C)C)[C@@H](N=C(N)N)C1.
What is the InChIKey of octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate?
The InChIKey is IRXODZSICRMFLD-AKIFATBCSA-N. The full InChI is InChI=1S/C25H48N4O2/c1-6-9-10-11-12-13-14-31-24(30)21-16-20(15-19(7-2)8-3)23(28-18(4)5)22(17-21)29-25(26)27/h16,18-20,22-23,28H,6-15,17H2,1-5H3,(H4,26,27,29)/t20-,22+,23-/m1/s1.
What are the key properties of octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate?
octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate has a molecular weight of 436.69 g/mol, XLogP of 4.67, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 175368764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).