[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate

C21H42N2O2 — CID 129223532

IUPAC[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate
SMILESCCCCCCCCC(CCCCCCCC)/C(C)=N\OC(=O)NC
InChIInChI=1S/C21H42N2O2/c1-5-7-9-11-13-15-17-20(18-16-14-12-10-8-6-2)19(3)23-25-21(24)22-4/h20H,5-18H2,1-4H3,(H,22,24)/b23-19-
InChIKeyLRKAMBPDNYCHIC-NMWGTECJSA-N
MW354.58 g/mol
LogP6.84
Rot. Bonds16

About [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate

[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate (PubChem CID 129223532) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate
PubChem CID129223532
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC Name[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate
SMILESCCCCCCCCC(CCCCCCCC)/C(C)=N\OC(=O)NC
InChIInChI=1S/C21H42N2O2/c1-5-7-9-11-13-15-17-20(18-16-14-12-10-8-6-2)19(3)23-25-21(24)22-4/h20H,5-18H2,1-4H3,(H,22,24)/b23-19-
InChIKeyLRKAMBPDNYCHIC-NMWGTECJSA-N
XLogP6.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)nonan-2-one
CID 21024660
3-pentylnonan-2-one
CID 21290467
2-ethyl-N-methyltetradecanamide
CID 161072731
methane;(NE)-N-(3-octylundecan-2-ylidene)hydroxylamine
CID 172958785
methyl 2-undecyltridecanoate
CID 176610383
nitroso 2-octyltetradecanoate
CID 174324737
(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate
CID 57023099
N-methyl-2-octadecylbutanediamide
CID 88809525
3-butylundecan-2-one
CID 10922232
2-hexyloctanamide
CID 87302701
2-dodecylnonadecanamide
CID 175503182
2-octyldecanamide
CID 19104479

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate?
The IUPAC name of [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate (CID 129223532) is [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate.
What is the SMILES notation for [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate?
The canonical SMILES for [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate is CCCCCCCCC(CCCCCCCC)/C(C)=N\OC(=O)NC.
What is the InChIKey of [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate?
The InChIKey is LRKAMBPDNYCHIC-NMWGTECJSA-N. The full InChI is InChI=1S/C21H42N2O2/c1-5-7-9-11-13-15-17-20(18-16-14-12-10-8-6-2)19(3)23-25-21(24)22-4/h20H,5-18H2,1-4H3,(H,22,24)/b23-19-.
What are the key properties of [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate?
[(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate has a molecular weight of 354.58 g/mol, XLogP of 6.84, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-octylundecan-2-ylideneamino] N-methylcarbamate is sourced from PubChem (CID 129223532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).