tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate

C14H22N4O3 — CID 52832509

IUPACtert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
SMILESCN(CCCC(=O)N(CC#N)CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17(4)9-5-6-12(19)18(10-7-15)11-8-16/h5-6,9-11H2,1-4H3
InChIKeyGKLMPUNMPIQKRJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.51
Rot. Bonds6

About tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 52832509) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
PubChem CID52832509
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nametert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
SMILESCN(CCCC(=O)N(CC#N)CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17(4)9-5-6-12(19)18(10-7-15)11-8-16/h5-6,9-11H2,1-4H3
InChIKeyGKLMPUNMPIQKRJ-UHFFFAOYSA-N
XLogP1.51
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
CID 167204314
tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184665
butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 166720638
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate (CID 52832509) is tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate is CN(CCCC(=O)N(CC#N)CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate?
The InChIKey is GKLMPUNMPIQKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17(4)9-5-6-12(19)18(10-7-15)11-8-16/h5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate?
tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 294.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 52832509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).