tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C19H33IN4O2 — CID 111660130

IUPACtert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-8-7-9-16(12-14)15(2)13-23-17(20-6)21-10-11-22-18(24)25-19(3,4)5;/h7-9,12,15H,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H
InChIKeyOYTCKDBHWOEQRN-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111660130) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111660130
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-8-7-9-16(12-14)15(2)13-23-17(20-6)21-10-11-22-18(24)25-19(3,4)5;/h7-9,12,15H,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H
InChIKeyOYTCKDBHWOEQRN-UHFFFAOYSA-N
XLogP3.41
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111660160
tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111711874
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886859
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111659229
tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111785322
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111659735
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111660130) is tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is OYTCKDBHWOEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-14-8-7-9-16(12-14)15(2)13-23-17(20-6)21-10-11-22-18(24)25-19(3,4)5;/h7-9,12,15H,10-11,13H2,1-6H3,(H,22,24)(H2,20,21,23);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111660130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).