tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C20H36IN5O2 — CID 111887074

IUPACtert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C20H35N5O2.HI/c1-20(2,3)27-19(26)24-14-7-13-22-18(21-4)23-15-12-16-8-10-17(11-9-16)25(5)6;/h8-11H,7,12-15H2,1-6H3,(H,24,26)(H2,21,22,23);1H
InChIKeyQUSCAIRAOIRTCM-UHFFFAOYSA-N
MW505.45 g/mol
LogP2.99
Rot. Bonds8

About tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111887074) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111887074
Molecular FormulaC20H36IN5O2
Molecular Weight505.45 g/mol
Exact Mass505.19
IUPAC Nametert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1ccc(N(C)C)cc1.I
InChIInChI=1S/C20H35N5O2.HI/c1-20(2,3)27-19(26)24-14-7-13-22-18(21-4)23-15-12-16-8-10-17(11-9-16)25(5)6;/h8-11H,7,12-15H2,1-6H3,(H,24,26)(H2,21,22,23);1H
InChIKeyQUSCAIRAOIRTCM-UHFFFAOYSA-N
XLogP2.99
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide 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-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
tert-butyl N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111670550
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224923
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propylguanidine
CID 111228441
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111887074) is tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCc1ccc(N(C)C)cc1.I.
What is the InChIKey of tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is QUSCAIRAOIRTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-20(2,3)27-19(26)24-14-7-13-22-18(21-4)23-15-12-16-8-10-17(11-9-16)25(5)6;/h8-11H,7,12-15H2,1-6H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111887074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).