N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H38IN5O — CID 111017866

IUPACN-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N\C)NC2CCN(CCC)CC2)cc1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-6-13-24-21(28)19-9-7-18(8-10-19)17-25-22(23-3)26-20-11-15-27(14-5-2)16-12-20;/h7-10,20H,4-6,11-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H
InChIKeyRWQCBDVBIKEBPR-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.37
Rot. Bonds9

About N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111017866) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111017866
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N\C)NC2CCN(CCC)CC2)cc1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-6-13-24-21(28)19-9-7-18(8-10-19)17-25-22(23-3)26-20-11-15-27(14-5-2)16-12-20;/h7-10,20H,4-6,11-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H
InChIKeyRWQCBDVBIKEBPR-UHFFFAOYSA-N
XLogP3.37
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.37
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

N-butan-2-yl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide
CID 111017901
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111141841
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
tert-butyl 3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466282
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760346
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018995
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017051

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111017866) is N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(CN/C(=N\C)NC2CCN(CCC)CC2)cc1.I.
What is the InChIKey of N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is RWQCBDVBIKEBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-6-13-24-21(28)19-9-7-18(8-10-19)17-25-22(23-3)26-20-11-15-27(14-5-2)16-12-20;/h7-10,20H,4-6,11-17H2,1-3H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111017866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).