tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate

C16H20N4O4 — CID 18421665

IUPACtert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCC(=O)NCC#N)c1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)20-12-6-4-5-11(9-12)14(22)19-10-13(21)18-8-7-17/h4-6,9H,8,10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyCQCURAZGSFVJCH-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.40
Rot. Bonds5

About tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate (PubChem CID 18421665) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
PubChem CID18421665
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nametert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCC(=O)NCC#N)c1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)20-12-6-4-5-11(9-12)14(22)19-10-13(21)18-8-7-17/h4-6,9H,8,10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23)
InChIKeyCQCURAZGSFVJCH-UHFFFAOYSA-N
XLogP1.40
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid
CID 23023538
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tert-butyl N-[3-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]carbamate
CID 8935828
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
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tert-butyl N-[3-[2-(methylamino)acetyl]phenyl]carbamate
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CID 9209931
2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate
CID 156753682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate (CID 18421665) is tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NCC(=O)NCC#N)c1.
What is the InChIKey of tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The InChIKey is CQCURAZGSFVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)20-12-6-4-5-11(9-12)14(22)19-10-13(21)18-8-7-17/h4-6,9H,8,10H2,1-3H3,(H,18,21)(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate has a molecular weight of 332.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 18421665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).