N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C26H37IN6O — CID 110987621

IUPACN-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C26H36N6O.HI/c1-27-25(29-23-12-16-31(17-13-23)20-21-8-3-2-4-9-21)28-19-22-10-7-11-24(18-22)30-26(33)32-14-5-6-15-32;/h2-4,7-11,18,23H,5-6,12-17,19-20H2,1H3,(H,30,33)(H2,27,28,29);1H
InChIKeyMJIKXIXOHUCBJH-UHFFFAOYSA-N
MW576.53 g/mol
LogP4.26
Rot. Bonds6

About N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 110987621) has the molecular formula C26H37IN6O and a molecular weight of 576.53 g/mol. Its IUPAC name is N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
PubChem CID110987621
Molecular FormulaC26H37IN6O
Molecular Weight576.53 g/mol
Exact Mass576.21
IUPAC NameN-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C26H36N6O.HI/c1-27-25(29-23-12-16-31(17-13-23)20-21-8-3-2-4-9-21)28-19-22-10-7-11-24(18-22)30-26(33)32-14-5-6-15-32;/h2-4,7-11,18,23H,5-6,12-17,19-20H2,1H3,(H,30,33)(H2,27,28,29);1H
InChIKeyMJIKXIXOHUCBJH-UHFFFAOYSA-N
XLogP4.26
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 54.26
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

1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110986487
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
N-[3-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111199240
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111020019
N-[3-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111342638
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
N-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 75369581
N-[3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111006754
N-[3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111393502

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 110987621) is N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)N2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
The InChIKey is MJIKXIXOHUCBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O.HI/c1-27-25(29-23-12-16-31(17-13-23)20-21-8-3-2-4-9-21)28-19-22-10-7-11-24(18-22)30-26(33)32-14-5-6-15-32;/h2-4,7-11,18,23H,5-6,12-17,19-20H2,1H3,(H,30,33)(H2,27,28,29);1H.
What are the key properties of N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?
N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 576.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 110987621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).