tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate

C22H33N5O3 — CID 146146025

IUPACtert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(CCCn1ccnc1)C(=O)NCc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)26(5)16-19-9-6-8-18(14-19)15-24-20(28)25(4)11-7-12-27-13-10-23-17-27/h6,8-10,13-14,17H,7,11-12,15-16H2,1-5H3,(H,24,28)
InChIKeyQIBUVELXERWQNZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 146146025) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
PubChem CID146146025
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nametert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
SMILESCN(CCCn1ccnc1)C(=O)NCc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)26(5)16-19-9-6-8-18(14-19)15-24-20(28)25(4)11-7-12-27-13-10-23-17-27/h6,8-10,13-14,17H,7,11-12,15-16H2,1-5H3,(H,24,28)
InChIKeyQIBUVELXERWQNZ-UHFFFAOYSA-N
XLogP3.48
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

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1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate (CID 146146025) is tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate is CN(CCCn1ccnc1)C(=O)NCc1cccc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is QIBUVELXERWQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)26(5)16-19-9-6-8-18(14-19)15-24-20(28)25(4)11-7-12-27-13-10-23-17-27/h6,8-10,13-14,17H,7,11-12,15-16H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 415.54 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 146146025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).