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

C19H33N5O — CID 111384851

IUPACN-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C19H33N5O/c1-14-8-10-15(11-9-14)16(24(6)7)12-21-18(20-5)22-13-17(25)23-19(2,3)4/h8-11,16H,12-13H2,1-7H3,(H,23,25)(H2,20,21,22)
InChIKeyDJIOKNHNMZVOLA-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.68
Rot. Bonds6

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

N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111384851) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111384851
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC NameN-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(c1ccc(C)cc1)N(C)C
InChIInChI=1S/C19H33N5O/c1-14-8-10-15(11-9-14)16(24(6)7)12-21-18(20-5)22-13-17(25)23-19(2,3)4/h8-11,16H,12-13H2,1-7H3,(H,23,25)(H2,20,21,22)
InChIKeyDJIOKNHNMZVOLA-UHFFFAOYSA-N
XLogP1.68
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382557
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111227153
N-tert-butyl-2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383191
4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873899
N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
CID 111384325
N-tert-butyl-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298702
N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111323978
2-amino-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methylpropanamide
CID 119859431
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895426
N-tert-butyl-2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383607
2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide
CID 111622332

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111384851) is N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(c1ccc(C)cc1)N(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is DJIOKNHNMZVOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-14-8-10-15(11-9-14)16(24(6)7)12-21-18(20-5)22-13-17(25)23-19(2,3)4/h8-11,16H,12-13H2,1-7H3,(H,23,25)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 347.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).