N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C26H38IN5O — CID 111873876

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCCC2C)cc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C26H37N5O.HI/c1-20-7-5-6-16-31(20)19-23-10-8-21(9-11-23)17-28-26(27-2)29-18-22-12-14-24(15-13-22)25(32)30(3)4;/h8-15,20H,5-7,16-19H2,1-4H3,(H2,27,28,29);1H
InChIKeySECQJMZNMJCDIW-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.25
Rot. Bonds7

About N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111873876) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111873876
Molecular FormulaC26H38IN5O
Molecular Weight563.53 g/mol
Exact Mass563.21
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCCC2C)cc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C26H37N5O.HI/c1-20-7-5-6-16-31(20)19-23-10-8-21(9-11-23)17-28-26(27-2)29-18-22-12-14-24(15-13-22)25(32)30(3)4;/h8-15,20H,5-7,16-19H2,1-4H3,(H2,27,28,29);1H
InChIKeySECQJMZNMJCDIW-UHFFFAOYSA-N
XLogP4.25
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.25
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

N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873874
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873875
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670310
4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874002
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873879
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313553
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111595223
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111873876) is N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(CN2CCCCC2C)cc1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is SECQJMZNMJCDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-20-7-5-6-16-31(20)19-23-10-8-21(9-11-23)17-28-26(27-2)29-18-22-12-14-24(15-13-22)25(32)30(3)4;/h8-15,20H,5-7,16-19H2,1-4H3,(H2,27,28,29);1H.
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111873876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).