2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C25H35FIN5O — CID 111411972

IUPAC2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C25H34FN5O.HI/c1-28-25(30-17-22(24(27)32)15-19-9-11-23(26)12-10-19)29-16-20-5-7-21(8-6-20)18-31-13-3-2-4-14-31;/h5-12,22H,2-4,13-18H2,1H3,(H2,27,32)(H2,28,29,30);1H
InChIKeyLBTPCMRIYJYDHC-UHFFFAOYSA-N
MW567.49 g/mol
LogP3.44
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111411972) has the molecular formula C25H35FIN5O and a molecular weight of 567.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111411972
Molecular FormulaC25H35FIN5O
Molecular Weight567.49 g/mol
Exact Mass567.19
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C25H34FN5O.HI/c1-28-25(30-17-22(24(27)32)15-19-9-11-23(26)12-10-19)29-16-20-5-7-21(8-6-20)18-31-13-3-2-4-14-31;/h5-12,22H,2-4,13-18H2,1H3,(H2,27,32)(H2,28,29,30);1H
InChIKeyLBTPCMRIYJYDHC-UHFFFAOYSA-N
XLogP3.44
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 53.44
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

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111375716
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326531
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111411222
2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110959617
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
2-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111198111
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111937836
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
2-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109430839

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111411972) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCc1ccc(CN2CCCCC2)cc1)NCC(Cc1ccc(F)cc1)C(N)=O.I.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is LBTPCMRIYJYDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O.HI/c1-28-25(30-17-22(24(27)32)15-19-9-11-23(26)12-10-19)29-16-20-5-7-21(8-6-20)18-31-13-3-2-4-14-31;/h5-12,22H,2-4,13-18H2,1H3,(H2,27,32)(H2,28,29,30);1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 567.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111411972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).