tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate

C21H27N5O4 — CID 87849828

IUPACtert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cncn1COCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C21H27N5O4/c1-21(2,3)30-20(28)26(19(27)24-11-10-22)12-9-18-13-23-15-25(18)16-29-14-17-7-5-4-6-8-17/h4-8,13,15H,9,11-12,14,16H2,1-3H3,(H,24,27)
InChIKeyPPXYJBPGHZNOMW-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.07
Rot. Bonds8

About tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 87849828) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate
PubChem CID87849828
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nametert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cncn1COCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C21H27N5O4/c1-21(2,3)30-20(28)26(19(27)24-11-10-22)12-9-18-13-23-15-25(18)16-29-14-17-7-5-4-6-8-17/h4-8,13,15H,9,11-12,14,16H2,1-3H3,(H,24,27)
InChIKeyPPXYJBPGHZNOMW-UHFFFAOYSA-N
XLogP3.07
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate 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

2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
CID 20596037
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
CID 20596038
(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 22864502
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
benzyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)carbamoyl]amino]benzoate
CID 22411339
tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
CID 126841229
tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952077
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate (CID 87849828) is tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1cncn1COCc1ccccc1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is PPXYJBPGHZNOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-21(2,3)30-20(28)26(19(27)24-11-10-22)12-9-18-13-23-15-25(18)16-29-14-17-7-5-4-6-8-17/h4-8,13,15H,9,11-12,14,16H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 413.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethylcarbamoyl)-N-[2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 87849828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).