tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate

C20H30N4O3 — CID 67103841

IUPACtert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate
SMILESCC(C)N(C(=O)CCCCNC(=O)OC(C)(C)C)c1cc(C#N)ccc1N
InChIInChI=1S/C20H30N4O3/c1-14(2)24(17-12-15(13-21)9-10-16(17)22)18(25)8-6-7-11-23-19(26)27-20(3,4)5/h9-10,12,14H,6-8,11,22H2,1-5H3,(H,23,26)
InChIKeyNDOICJPWPLXJRX-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate

tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate (PubChem CID 67103841) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate
PubChem CID67103841
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nametert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate
SMILESCC(C)N(C(=O)CCCCNC(=O)OC(C)(C)C)c1cc(C#N)ccc1N
InChIInChI=1S/C20H30N4O3/c1-14(2)24(17-12-15(13-21)9-10-16(17)22)18(25)8-6-7-11-23-19(26)27-20(3,4)5/h9-10,12,14H,6-8,11,22H2,1-5H3,(H,23,26)
InChIKeyNDOICJPWPLXJRX-UHFFFAOYSA-N
XLogP3.58
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
CID 113064370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate (CID 67103841) is tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate is CC(C)N(C(=O)CCCCNC(=O)OC(C)(C)C)c1cc(C#N)ccc1N.
What is the InChIKey of tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate?
The InChIKey is NDOICJPWPLXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(2)24(17-12-15(13-21)9-10-16(17)22)18(25)8-6-7-11-23-19(26)27-20(3,4)5/h9-10,12,14H,6-8,11,22H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate?
tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate has a molecular weight of 374.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate is sourced from PubChem (CID 67103841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).