1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C21H35N5O — CID 111570491

IUPAC1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H35N5O/c1-6-22-20(23-15-17-10-9-11-18(14-17)25(2)3)24-16-21(12-7-8-13-21)19(27)26(4)5/h9-11,14H,6-8,12-13,15-16H2,1-5H3,(H2,22,23,24)
InChIKeyMBHGLJOSEQDNAT-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.46
Rot. Bonds7

About 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111570491) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111570491
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(N(C)C)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H35N5O/c1-6-22-20(23-15-17-10-9-11-18(14-17)25(2)3)24-16-21(12-7-8-13-21)19(27)26(4)5/h9-11,14H,6-8,12-13,15-16H2,1-5H3,(H2,22,23,24)
InChIKeyMBHGLJOSEQDNAT-UHFFFAOYSA-N
XLogP2.46
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.46
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

1-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572011
1-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571023
1-[[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111985856
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572041
1-[[[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571042
1-[[[N'-[[6-(diethylamino)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572063
1-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571058
1-[[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569687
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111225671
1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570602

Frequently Asked Questions

What is the IUPAC name of 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111570491) is 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\Cc1cccc(N(C)C)c1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is MBHGLJOSEQDNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-6-22-20(23-15-17-10-9-11-18(14-17)25(2)3)24-16-21(12-7-8-13-21)19(27)26(4)5/h9-11,14H,6-8,12-13,15-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 373.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111570491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).