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

C21H37N5O2 — CID 111886545

IUPACtert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C21H37N5O2/c1-16-9-11-17(12-10-16)18(26(6)7)15-25-19(22-5)23-13-8-14-24-20(27)28-21(2,3)4/h9-12,18H,8,13-15H2,1-7H3,(H,24,27)(H2,22,23,25)
InChIKeyQWBRFRKXEVIVLD-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.68
Rot. Bonds8

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

tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886545) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886545
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Nametert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C21H37N5O2/c1-16-9-11-17(12-10-16)18(26(6)7)15-25-19(22-5)23-13-8-14-24-20(27)28-21(2,3)4/h9-12,18H,8,13-15H2,1-7H3,(H,24,27)(H2,22,23,25)
InChIKeyQWBRFRKXEVIVLD-UHFFFAOYSA-N
XLogP2.68
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886826
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111227153
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885770
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944556
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384851
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895426
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
tert-butyl N-[3-[[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111711874
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886143
tert-butyl N-[3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111886545) is tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1ccc(C)cc1)N(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is QWBRFRKXEVIVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-16-9-11-17(12-10-16)18(26(6)7)15-25-19(22-5)23-13-8-14-24-20(27)28-21(2,3)4/h9-12,18H,8,13-15H2,1-7H3,(H,24,27)(H2,22,23,25).
What are the key properties of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 391.56 g/mol, XLogP of 2.68, 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-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).