tert-butyl N-(heptadecan-9-ylideneamino)carbamate

C22H44N2O2 — CID 169107611

IUPACtert-butyl N-(heptadecan-9-ylideneamino)carbamate
SMILESCCCCCCCCC(CCCCCCCC)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O2/c1-6-8-10-12-14-16-18-20(19-17-15-13-11-9-7-2)23-24-21(25)26-22(3,4)5/h6-19H2,1-5H3,(H,24,25)
InChIKeyWHIKVDHKEJTLAS-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.37
Rot. Bonds15

About tert-butyl N-(heptadecan-9-ylideneamino)carbamate

tert-butyl N-(heptadecan-9-ylideneamino)carbamate (PubChem CID 169107611) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is tert-butyl N-(heptadecan-9-ylideneamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(heptadecan-9-ylideneamino)carbamate
PubChem CID169107611
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Nametert-butyl N-(heptadecan-9-ylideneamino)carbamate
SMILESCCCCCCCCC(CCCCCCCC)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C22H44N2O2/c1-6-8-10-12-14-16-18-20(19-17-15-13-11-9-7-2)23-24-21(25)26-22(3,4)5/h6-19H2,1-5H3,(H,24,25)
InChIKeyWHIKVDHKEJTLAS-UHFFFAOYSA-N
XLogP7.37
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.37
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl octacosanoate
CID 174872722
tert-butyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 124927744
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
[(E)-decan-4-ylideneamino]urea
CID 121216482
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(heptadecan-9-ylideneamino)carbamate?
The IUPAC name of tert-butyl N-(heptadecan-9-ylideneamino)carbamate (CID 169107611) is tert-butyl N-(heptadecan-9-ylideneamino)carbamate.
What is the SMILES notation for tert-butyl N-(heptadecan-9-ylideneamino)carbamate?
The canonical SMILES for tert-butyl N-(heptadecan-9-ylideneamino)carbamate is CCCCCCCCC(CCCCCCCC)=NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(heptadecan-9-ylideneamino)carbamate?
The InChIKey is WHIKVDHKEJTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2/c1-6-8-10-12-14-16-18-20(19-17-15-13-11-9-7-2)23-24-21(25)26-22(3,4)5/h6-19H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl N-(heptadecan-9-ylideneamino)carbamate?
tert-butyl N-(heptadecan-9-ylideneamino)carbamate has a molecular weight of 368.61 g/mol, XLogP of 7.37, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(heptadecan-9-ylideneamino)carbamate is sourced from PubChem (CID 169107611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).