N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C25H36IN5O — CID 111410988

IUPACN-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(CN3CCCCC3)cc2)cc1.I
InChIInChI=1S/C25H35N5O.HI/c1-3-27-24(31)23-13-11-21(12-14-23)18-29-25(26-2)28-17-20-7-9-22(10-8-20)19-30-15-5-4-6-16-30;/h7-14H,3-6,15-19H2,1-2H3,(H,27,31)(H2,26,28,29);1H
InChIKeyXZQQCDFTBDMLJH-UHFFFAOYSA-N
MW549.50 g/mol
LogP3.91
Rot. Bonds8

About N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111410988) has the molecular formula C25H36IN5O and a molecular weight of 549.50 g/mol. Its IUPAC name is N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111410988
Molecular FormulaC25H36IN5O
Molecular Weight549.50 g/mol
Exact Mass549.20
IUPAC NameN-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(CN3CCCCC3)cc2)cc1.I
InChIInChI=1S/C25H35N5O.HI/c1-3-27-24(31)23-13-11-21(12-14-23)18-29-25(26-2)28-17-20-7-9-22(10-8-20)19-30-15-5-4-6-16-30;/h7-14H,3-6,15-19H2,1-2H3,(H,27,31)(H2,26,28,29);1H
InChIKeyXZQQCDFTBDMLJH-UHFFFAOYSA-N
XLogP3.91
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
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

N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111937041
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111411407
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111393925
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
N-[[4-(hydroxymethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 131952254

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111410988) is N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(CN3CCCCC3)cc2)cc1.I.
What is the InChIKey of N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is XZQQCDFTBDMLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O.HI/c1-3-27-24(31)23-13-11-21(12-14-23)18-29-25(26-2)28-17-20-7-9-22(10-8-20)19-30-15-5-4-6-16-30;/h7-14H,3-6,15-19H2,1-2H3,(H,27,31)(H2,26,28,29);1H.
What are the key properties of N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111410988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).