N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide

C23H38IN5O — CID 110986629

IUPACN-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)CC1CCCC1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H37N5O.HI/c1-24-23(26-14-13-25-22(29)17-19-7-5-6-8-19)27-21-11-15-28(16-12-21)18-20-9-3-2-4-10-20;/h2-4,9-10,19,21H,5-8,11-18H2,1H3,(H,25,29)(H2,24,26,27);1H
InChIKeyLWCYGYDIADJDQC-UHFFFAOYSA-N
MW527.50 g/mol
LogP3.13
Rot. Bonds8

About N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide

N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide (PubChem CID 110986629) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
PubChem CID110986629
Molecular FormulaC23H38IN5O
Molecular Weight527.50 g/mol
Exact Mass527.21
IUPAC NameN-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)CC1CCCC1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H37N5O.HI/c1-24-23(26-14-13-25-22(29)17-19-7-5-6-8-19)27-21-11-15-28(16-12-21)18-20-9-3-2-4-10-20;/h2-4,9-10,19,21H,5-8,11-18H2,1H3,(H,25,29)(H2,24,26,27);1H
InChIKeyLWCYGYDIADJDQC-UHFFFAOYSA-N
XLogP3.13
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111394366
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468
N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110958342
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110985917
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-3-[3-[cyclohexyl(methyl)amino]propyl]-2-methylguanidine
CID 110985712
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The IUPAC name of N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide (CID 110986629) is N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide is C/N=C(\NCCNC(=O)CC1CCCC1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
The InChIKey is LWCYGYDIADJDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-24-23(26-14-13-25-22(29)17-19-7-5-6-8-19)27-21-11-15-28(16-12-21)18-20-9-3-2-4-10-20;/h2-4,9-10,19,21H,5-8,11-18H2,1H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide?
N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide is sourced from PubChem (CID 110986629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).