tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate

C21H32N2O4 — CID 157156120

IUPACtert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate
SMILESCCCCOc1cc(C(N)=O)ccc1CC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-5-6-14-26-18-15-17(19(22)24)12-11-16(18)10-8-7-9-13-23-20(25)27-21(2,3)4/h7,9,11-12,15H,5-6,8,10,13-14H2,1-4H3,(H2,22,24)(H,23,25)/b9-7+
InChIKeyCMOKQZPEKUOZOP-VQHVLOKHSA-N
MW376.50 g/mol
LogP3.98
Rot. Bonds10

About tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate

tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate (PubChem CID 157156120) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate
PubChem CID157156120
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate
SMILESCCCCOc1cc(C(N)=O)ccc1CC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-5-6-14-26-18-15-17(19(22)24)12-11-16(18)10-8-7-9-13-23-20(25)27-21(2,3)4/h7,9,11-12,15H,5-6,8,10,13-14H2,1-4H3,(H2,22,24)(H,23,25)/b9-7+
InChIKeyCMOKQZPEKUOZOP-VQHVLOKHSA-N
XLogP3.98
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 169467603
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CID 131999827
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
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tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
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3-amino-4-butoxybenzamide
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tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate
CID 122425730
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
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3-butoxy-4-(difluoromethoxy)benzamide
CID 90005400
ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 143719644
tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
CID 176920136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate (CID 157156120) is tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate is CCCCOc1cc(C(N)=O)ccc1CC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate?
The InChIKey is CMOKQZPEKUOZOP-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-6-14-26-18-15-17(19(22)24)12-11-16(18)10-8-7-9-13-23-20(25)27-21(2,3)4/h7,9,11-12,15H,5-6,8,10,13-14H2,1-4H3,(H2,22,24)(H,23,25)/b9-7+.
What are the key properties of tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate?
tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate has a molecular weight of 376.50 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate is sourced from PubChem (CID 157156120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).