N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C23H42IN5O — CID 110998462

IUPACN-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NC(C)CCCN(CC)CC)cc1.I
InChIInChI=1S/C23H41N5O.HI/c1-6-9-16-25-22(29)21-14-12-20(13-15-21)18-26-23(24-5)27-19(4)11-10-17-28(7-2)8-3;/h12-15,19H,6-11,16-18H2,1-5H3,(H,25,29)(H2,24,26,27);1H
InChIKeyGBSRXBMYQMHYKI-UHFFFAOYSA-N
MW531.53 g/mol
LogP4.01
Rot. Bonds13

About N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 110998462) has the molecular formula C23H42IN5O and a molecular weight of 531.53 g/mol. Its IUPAC name is N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID110998462
Molecular FormulaC23H42IN5O
Molecular Weight531.53 g/mol
Exact Mass531.24
IUPAC NameN-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NC(C)CCCN(CC)CC)cc1.I
InChIInChI=1S/C23H41N5O.HI/c1-6-9-16-25-22(29)21-14-12-20(13-15-21)18-26-23(24-5)27-19(4)11-10-17-28(7-2)8-3;/h12-15,19H,6-11,16-18H2,1-5H3,(H,25,29)(H2,24,26,27);1H
InChIKeyGBSRXBMYQMHYKI-UHFFFAOYSA-N
XLogP4.01
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.01
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

4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111943456
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
methyl N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 110999317
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179509
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111791181
N-[4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 110998167
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111000099
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 110998462) is N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(CN/C(=N/C)NC(C)CCCN(CC)CC)cc1.I.
What is the InChIKey of N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is GBSRXBMYQMHYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O.HI/c1-6-9-16-25-22(29)21-14-12-20(13-15-21)18-26-23(24-5)27-19(4)11-10-17-28(7-2)8-3;/h12-15,19H,6-11,16-18H2,1-5H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110998462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).