tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C18H38N6O2 — CID 111885039

IUPACtert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H38N6O2/c1-7-23-10-12-24(13-11-23)15(2)14-22-16(19-6)20-8-9-21-17(25)26-18(3,4)5/h15H,7-14H2,1-6H3,(H,21,25)(H2,19,20,22)
InChIKeyNTMNUEAGLKPJHD-UHFFFAOYSA-N
MW370.54 g/mol
LogP0.70
Rot. Bonds7

About tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885039) has the molecular formula C18H38N6O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111885039
Molecular FormulaC18H38N6O2
Molecular Weight370.54 g/mol
Exact Mass370.31
IUPAC Nametert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN1CCN(C(C)CN/C(=N/C)NCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H38N6O2/c1-7-23-10-12-24(13-11-23)15(2)14-22-16(19-6)20-8-9-21-17(25)26-18(3,4)5/h15H,7-14H2,1-6H3,(H,21,25)(H2,19,20,22)
InChIKeyNTMNUEAGLKPJHD-UHFFFAOYSA-N
XLogP0.70
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]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

tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883858
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883887
tert-butyl N-[2-[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884477
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605205
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943427
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111692770
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111056108
tert-butyl N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
tert-butyl N-[3-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886055
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111937360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111885039) is tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is CCN1CCN(C(C)CN/C(=N/C)NCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is NTMNUEAGLKPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6O2/c1-7-23-10-12-24(13-11-23)15(2)14-22-16(19-6)20-8-9-21-17(25)26-18(3,4)5/h15H,7-14H2,1-6H3,(H,21,25)(H2,19,20,22).
What are the key properties of tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 370.54 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).