tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane

C23H39N3O3 — CID 144646267

IUPACtert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane
SMILESCC.CCCCCCNC(=O)c1cccc(/C=N/CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N3O3.C2H6/c1-5-6-7-8-12-23-19(25)18-11-9-10-17(15-18)16-22-13-14-24-20(26)27-21(2,3)4;1-2/h9-11,15-16H,5-8,12-14H2,1-4H3,(H,23,25)(H,24,26);1-2H3/b22-16+;
InChIKeyGJPCTGBKJZJVQO-YHLMHSEJSA-N
MW405.58 g/mol
LogP4.97
Rot. Bonds10

About tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane

tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane (PubChem CID 144646267) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane
PubChem CID144646267
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Nametert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane
SMILESCC.CCCCCCNC(=O)c1cccc(/C=N/CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N3O3.C2H6/c1-5-6-7-8-12-23-19(25)18-11-9-10-17(15-18)16-22-13-14-24-20(26)27-21(2,3)4;1-2/h9-11,15-16H,5-8,12-14H2,1-4H3,(H,23,25)(H,24,26);1-2H3/b22-16+;
InChIKeyGJPCTGBKJZJVQO-YHLMHSEJSA-N
XLogP4.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[2-[bis[2-[(3-methoxyphenyl)methylideneamino]ethyl]amino]ethyl]carbamate
CID 11799009
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[2-[(4-hydroxyphenyl)methylideneamino]ethyl]carbamate
CID 2795733
3-hydroxy-N-octylbenzamide
CID 115568584
3-bromo-N-dodecylbenzamide
CID 603918
3-methoxy-N-tridecylbenzamide
CID 139819898
N-decyl-3-sulfanylbenzamide
CID 107032454
3-fluoro-N-octadecylbenzamide
CID 91711883
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane (CID 144646267) is tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane is CC.CCCCCCNC(=O)c1cccc(/C=N/CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane?
The InChIKey is GJPCTGBKJZJVQO-YHLMHSEJSA-N. The full InChI is InChI=1S/C21H33N3O3.C2H6/c1-5-6-7-8-12-23-19(25)18-11-9-10-17(15-18)16-22-13-14-24-20(26)27-21(2,3)4;1-2/h9-11,15-16H,5-8,12-14H2,1-4H3,(H,23,25)(H,24,26);1-2H3/b22-16+;.
What are the key properties of tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane?
tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane has a molecular weight of 405.58 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(hexylcarbamoyl)phenyl]methylideneamino]ethyl]carbamate;ethane is sourced from PubChem (CID 144646267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).