tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate

C20H28N4O4 — CID 87850229

IUPACtert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate
SMILESCCCCCN(C(=O)NCC#N)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H28N4O4/c1-5-6-7-13-24(18(26)22-12-11-21)17(25)15-9-8-10-16(14-15)23-19(27)28-20(2,3)4/h8-10,14H,5-7,12-13H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyVOBIHMMJYGTPSE-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate

tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate (PubChem CID 87850229) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate
PubChem CID87850229
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nametert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate
SMILESCCCCCN(C(=O)NCC#N)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H28N4O4/c1-5-6-7-13-24(18(26)22-12-11-21)17(25)15-9-8-10-16(14-15)23-19(27)28-20(2,3)4/h8-10,14H,5-7,12-13H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyVOBIHMMJYGTPSE-UHFFFAOYSA-N
XLogP3.90
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 18421665
tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
tert-butyl N-(3-butylsulfonylphenyl)carbamate
CID 70699825
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[2-(methylamino)acetyl]phenyl]carbamate
CID 117415391
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 46470838
tert-butyl N-[3-[methoxy(methyl)carbamoyl]phenyl]carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;oxolane
CID 157123919
tert-butyl N-[3-(1-methoxybutan-2-ylamino)phenyl]carbamate
CID 107239913
tert-butyl N-[3-(3-methylbutylcarbamoyl)phenyl]carbamate
CID 27667153
3-(3-acetylphenyl)-1-methyl-1-pentylurea
CID 61347402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate (CID 87850229) is tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate is CCCCCN(C(=O)NCC#N)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate?
The InChIKey is VOBIHMMJYGTPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-5-6-7-13-24(18(26)22-12-11-21)17(25)15-9-8-10-16(14-15)23-19(27)28-20(2,3)4/h8-10,14H,5-7,12-13H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate has a molecular weight of 388.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[cyanomethylcarbamoyl(pentyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 87850229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).