methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate

C19H36N4O3 — CID 111569491

IUPACmethyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H36N4O3/c1-20-18(21-14-10-6-5-7-11-16(24)26-4)22-15-19(12-8-9-13-19)17(25)23(2)3/h5-15H2,1-4H3,(H2,20,21,22)
InChIKeyNOJTTZBIMNCLFE-UHFFFAOYSA-N
MW368.52 g/mol
LogP1.92
Rot. Bonds10

About methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate

methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate (PubChem CID 111569491) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate
PubChem CID111569491
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Namemethyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H36N4O3/c1-20-18(21-14-10-6-5-7-11-16(24)26-4)22-15-19(12-8-9-13-19)17(25)23(2)3/h5-15H2,1-4H3,(H2,20,21,22)
InChIKeyNOJTTZBIMNCLFE-UHFFFAOYSA-N
XLogP1.92
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.92
H-Bond Donors ≤ 52
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

1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569576
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
1-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569570
1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570026
1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571430
N,N-dimethyl-1-[[[N'-methyl-N-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569444
N,N-dimethyl-1-[[[N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570028
N,N-dimethyl-1-[[[N'-methyl-N-[(1-methylcyclopropyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 119161669
N,N-dimethyl-1-[[[N'-methyl-N-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570826
1-[[[N-(2,2-dimethylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140423
1-[[[N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572119

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate (CID 111569491) is methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate is C/N=C(\NCCCCCCC(=O)OC)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The InChIKey is NOJTTZBIMNCLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-20-18(21-14-10-6-5-7-11-16(24)26-4)22-15-19(12-8-9-13-19)17(25)23(2)3/h5-15H2,1-4H3,(H2,20,21,22).
What are the key properties of methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate?
methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate has a molecular weight of 368.52 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111569491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).