4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate

C22H32N4O2 — CID 145395590

IUPAC4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate
SMILESC=C/N=C(N)/C(C)=C(\C)N(C=C)CCCCOC(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H32N4O2/c1-6-24-21(23)17(3)19(5)26(7-2)15-11-12-16-28-22(27)25-18(4)20-13-9-8-10-14-20/h6-10,13-14,18H,1-2,11-12,15-16H2,3-5H3,(H2,23,24)(H,25,27)/b19-17+
InChIKeyNEIHKEXZESRQIT-HTXNQAPBSA-N
MW384.52 g/mol
LogP4.49
Rot. Bonds11

About 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate

4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate (PubChem CID 145395590) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate.

Molecular Properties

Compound Name4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate
PubChem CID145395590
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate
SMILESC=C/N=C(N)/C(C)=C(\C)N(C=C)CCCCOC(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H32N4O2/c1-6-24-21(23)17(3)19(5)26(7-2)15-11-12-16-28-22(27)25-18(4)20-13-9-8-10-14-20/h6-10,13-14,18H,1-2,11-12,15-16H2,3-5H3,(H2,23,24)(H,25,27)/b19-17+
InChIKeyNEIHKEXZESRQIT-HTXNQAPBSA-N
XLogP4.49
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.49
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate?
The IUPAC name of 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate (CID 145395590) is 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate.
What is the SMILES notation for 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate?
The canonical SMILES for 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate is C=C/N=C(N)/C(C)=C(\C)N(C=C)CCCCOC(=O)NC(C)c1ccccc1.
What is the InChIKey of 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate?
The InChIKey is NEIHKEXZESRQIT-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-6-24-21(23)17(3)19(5)26(7-2)15-11-12-16-28-22(27)25-18(4)20-13-9-8-10-14-20/h6-10,13-14,18H,1-2,11-12,15-16H2,3-5H3,(H2,23,24)(H,25,27)/b19-17+.
What are the key properties of 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate?
4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate has a molecular weight of 384.52 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate is sourced from PubChem (CID 145395590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).