2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H35N5O — CID 110035811

IUPAC2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)CC1(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CCCC1
InChIInChI=1S/C21H35N5O/c1-25(2)17-21(12-8-9-13-21)16-24-20(23-15-19(27)26(3)4)22-14-18-10-6-5-7-11-18/h5-7,10-11H,8-9,12-17H2,1-4H3,(H2,22,23,24)
InChIKeyNLIBPIMBMGGNRT-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.93
Rot. Bonds8

About 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110035811) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110035811
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)CC1(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CCCC1
InChIInChI=1S/C21H35N5O/c1-25(2)17-21(12-8-9-13-21)16-24-20(23-15-19(27)26(3)4)22-14-18-10-6-5-7-11-18/h5-7,10-11H,8-9,12-17H2,1-4H3,(H2,22,23,24)
InChIKeyNLIBPIMBMGGNRT-UHFFFAOYSA-N
XLogP1.93
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

2-[[N'-benzyl-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036391
1-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571058
2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036595
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
2-[[N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034976
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364252
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110035811) is 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)CC1(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CCCC1.
What is the InChIKey of 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is NLIBPIMBMGGNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-25(2)17-21(12-8-9-13-21)16-24-20(23-15-19(27)26(3)4)22-14-18-10-6-5-7-11-18/h5-7,10-11H,8-9,12-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 373.55 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).