2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate

C20H34N4O4 — CID 15734791

IUPAC2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)c1ccc(N)cc1
InChIInChI=1S/C20H34N4O4/c1-3-5-11-22-19(25)27-15-13-24(18-9-7-17(21)8-10-18)14-16-28-20(26)23-12-6-4-2/h7-10H,3-6,11-16,21H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNFJHNGFZOQMEQT-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.13
Rot. Bonds13

About 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate

2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate (PubChem CID 15734791) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate
PubChem CID15734791
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)c1ccc(N)cc1
InChIInChI=1S/C20H34N4O4/c1-3-5-11-22-19(25)27-15-13-24(18-9-7-17(21)8-10-18)14-16-28-20(26)23-12-6-4-2/h7-10H,3-6,11-16,21H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNFJHNGFZOQMEQT-UHFFFAOYSA-N
XLogP3.13
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate?
The IUPAC name of 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate (CID 15734791) is 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate.
What is the SMILES notation for 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate?
The canonical SMILES for 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate is CCCCNC(=O)OCCN(CCOC(=O)NCCCC)c1ccc(N)cc1.
What is the InChIKey of 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate?
The InChIKey is NFJHNGFZOQMEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-3-5-11-22-19(25)27-15-13-24(18-9-7-17(21)8-10-18)14-16-28-20(26)23-12-6-4-2/h7-10H,3-6,11-16,21H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate?
2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate has a molecular weight of 394.52 g/mol, XLogP of 3.13, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-[2-(butylcarbamoyloxy)ethyl]anilino]ethyl N-butylcarbamate is sourced from PubChem (CID 15734791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).