benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate

C15H23N3O4 — CID 139472317

IUPACbenzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
SMILESCCOC(=O)NCCNCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H23N3O4/c1-2-21-14(19)17-10-8-16-9-11-18-15(20)22-12-13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3,(H,17,19)(H,18,20)
InChIKeyJNOZOJXXUUJATH-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.25
Rot. Bonds9

About benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate

benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate (PubChem CID 139472317) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
PubChem CID139472317
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Namebenzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
SMILESCCOC(=O)NCCNCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H23N3O4/c1-2-21-14(19)17-10-8-16-9-11-18-15(20)22-12-13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3,(H,17,19)(H,18,20)
InChIKeyJNOZOJXXUUJATH-UHFFFAOYSA-N
XLogP1.25
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzene;ethyl N-benzylcarbamate
CID 67715166

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate (CID 139472317) is benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate is CCOC(=O)NCCNCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate?
The InChIKey is JNOZOJXXUUJATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-2-21-14(19)17-10-8-16-9-11-18-15(20)22-12-13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3,(H,17,19)(H,18,20).
What are the key properties of benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate?
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate has a molecular weight of 309.37 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate is sourced from PubChem (CID 139472317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).