tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate

C17H23N3O3 — CID 86859446

IUPACtert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
SMILESCCN(CC#N)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23N3O3/c1-5-20(11-10-18)15(21)12-13-6-8-14(9-7-13)19-16(22)23-17(2,3)4/h6-9H,5,11-12H2,1-4H3,(H,19,22)
InChIKeyCNFPNBCCZGKAKZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate (PubChem CID 86859446) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
PubChem CID86859446
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
SMILESCCN(CC#N)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23N3O3/c1-5-20(11-10-18)15(21)12-13-6-8-14(9-7-13)19-16(22)23-17(2,3)4/h6-9H,5,11-12H2,1-4H3,(H,19,22)
InChIKeyCNFPNBCCZGKAKZ-UHFFFAOYSA-N
XLogP2.95
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
CID 78847600
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
methyl 2-[[2-(4-acetamidophenyl)acetyl]-ethylamino]acetate
CID 61383483
tert-butyl N-[4-(3-dimethylphosphoryl-2-oxopropyl)phenyl]carbamate
CID 90364732
tert-butyl N-[4-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 46556752
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 103818452
tert-butyl N-[4-[2-[1-(furan-2-yl)ethyl-methylamino]-2-oxoethyl]phenyl]carbamate
CID 78852970
N-(cyanomethyl)-N-ethyl-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 86859490
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate (CID 86859446) is tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate is CCN(CC#N)C(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is CNFPNBCCZGKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-20(11-10-18)15(21)12-13-6-8-14(9-7-13)19-16(22)23-17(2,3)4/h6-9H,5,11-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 86859446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).