ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate

C19H26N2O5 — CID 108932436

IUPACethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)/C=C(\C)CC)cc1
InChIInChI=1S/C19H26N2O5/c1-4-14(3)13-17(22)20-11-6-12-21-18(23)15-7-9-16(10-8-15)26-19(24)25-5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,22)(H,21,23)/b14-13+
InChIKeyJXDZZJVNZVQSAA-BUHFOSPRSA-N
MW362.43 g/mol
LogP2.81
Rot. Bonds9

About ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate

ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate (PubChem CID 108932436) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
PubChem CID108932436
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nameethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)/C=C(\C)CC)cc1
InChIInChI=1S/C19H26N2O5/c1-4-14(3)13-17(22)20-11-6-12-21-18(23)15-7-9-16(10-8-15)26-19(24)25-5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,22)(H,21,23)/b14-13+
InChIKeyJXDZZJVNZVQSAA-BUHFOSPRSA-N
XLogP2.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[[2-[[[(E)-3-methylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931861
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932430
ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932294
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate (CID 108932436) is ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)/C=C(\C)CC)cc1.
What is the InChIKey of ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate?
The InChIKey is JXDZZJVNZVQSAA-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-14(3)13-17(22)20-11-6-12-21-18(23)15-7-9-16(10-8-15)26-19(24)25-5-2/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,22)(H,21,23)/b14-13+.
What are the key properties of ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate has a molecular weight of 362.43 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).