N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C26H36N4O2 — CID 111570451

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1cccc(COCc2ccccc2)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C26H36N4O2/c1-27-25(29-20-26(14-7-8-15-26)24(31)30(2)3)28-17-22-12-9-13-23(16-22)19-32-18-21-10-5-4-6-11-21/h4-6,9-13,16H,7-8,14-15,17-20H2,1-3H3,(H2,27,28,29)
InChIKeyLUJQHHGBUTXZMW-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.72
Rot. Bonds9

About N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111570451) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID111570451
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1cccc(COCc2ccccc2)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C26H36N4O2/c1-27-25(29-20-26(14-7-8-15-26)24(31)30(2)3)28-17-22-12-9-13-23(16-22)19-32-18-21-10-5-4-6-11-21/h4-6,9-13,16H,7-8,14-15,17-20H2,1-3H3,(H2,27,28,29)
InChIKeyLUJQHHGBUTXZMW-UHFFFAOYSA-N
XLogP3.72
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.72
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

N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
1-[[[N-[(3-acetamidophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569529
1-[[[N-[(3-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571580
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111572077
N,N-dimethyl-1-[[[N'-methyl-N-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571921
1-[[[N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571789
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
1-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569477
1-[[[N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571788
1-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571170
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
1-[[[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570829

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111570451) is N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCc1cccc(COCc2ccccc2)c1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is LUJQHHGBUTXZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-27-25(29-20-26(14-7-8-15-26)24(31)30(2)3)28-17-22-12-9-13-23(16-22)19-32-18-21-10-5-4-6-11-21/h4-6,9-13,16H,7-8,14-15,17-20H2,1-3H3,(H2,27,28,29).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111570451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).