1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C25H42IN5O — CID 111983268

IUPAC1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCCCC1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C25H41N5O.HI/c1-26-24(28-20-25(14-8-9-15-25)23(31)29(2)3)27-18-21-12-6-7-13-22(21)19-30-16-10-4-5-11-17-30;/h6-7,12-13H,4-5,8-11,14-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyPLCLSWPNNWDSPQ-UHFFFAOYSA-N
MW555.55 g/mol
LogP3.99
Rot. Bonds7

About 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111983268) has the molecular formula C25H42IN5O and a molecular weight of 555.55 g/mol. Its IUPAC name is 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111983268
Molecular FormulaC25H42IN5O
Molecular Weight555.55 g/mol
Exact Mass555.24
IUPAC Name1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CCCCCC1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C25H41N5O.HI/c1-26-24(28-20-25(14-8-9-15-25)23(31)29(2)3)27-18-21-12-6-7-13-22(21)19-30-16-10-4-5-11-17-30;/h6-7,12-13H,4-5,8-11,14-20H2,1-3H3,(H2,26,27,28);1H
InChIKeyPLCLSWPNNWDSPQ-UHFFFAOYSA-N
XLogP3.99
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 53.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571130
1-[[[N-[(2-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 119140402
1-[[[N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569495
N,N-dimethyl-1-[[[N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570010
1-[[[N-(1,3-benzodioxol-4-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140407
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569893
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
1-[[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572150
N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111570704
N,N-dimethyl-1-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569926
1-[[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570850

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111983268) is 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(/NCc1ccccc1CN1CCCCCC1)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is PLCLSWPNNWDSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O.HI/c1-26-24(28-20-25(14-8-9-15-25)23(31)29(2)3)27-18-21-12-6-7-13-22(21)19-30-16-10-4-5-11-17-30;/h6-7,12-13H,4-5,8-11,14-20H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 555.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111983268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).