N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H41IN6O — CID 111248076

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C(=O)NCCN(C)C)c1.I
InChIInChI=1S/C22H40N6O.HI/c1-17(2)28(18(3)4)14-12-25-22(23-5)26-16-19-9-8-10-20(15-19)21(29)24-11-13-27(6)7;/h8-10,15,17-18H,11-14,16H2,1-7H3,(H,24,29)(H2,23,25,26);1H
InChIKeySVFUALLPMLTWLF-UHFFFAOYSA-N
MW532.52 g/mol
LogP2.38
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111248076) has the molecular formula C22H41IN6O and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111248076
Molecular FormulaC22H41IN6O
Molecular Weight532.52 g/mol
Exact Mass532.24
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C(=O)NCCN(C)C)c1.I
InChIInChI=1S/C22H40N6O.HI/c1-17(2)28(18(3)4)14-12-25-22(23-5)26-16-19-9-8-10-20(15-19)21(29)24-11-13-27(6)7;/h8-10,15,17-18H,11-14,16H2,1-7H3,(H,24,29)(H2,23,25,26);1H
InChIKeySVFUALLPMLTWLF-UHFFFAOYSA-N
XLogP2.38
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248862
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111691237
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111691238
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401816
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111229990
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111401817
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881
N-[2-(dimethylamino)ethyl]-3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111641783

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111248076) is N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C(=O)NCCN(C)C)c1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is SVFUALLPMLTWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O.HI/c1-17(2)28(18(3)4)14-12-25-22(23-5)26-16-19-9-8-10-20(15-19)21(29)24-11-13-27(6)7;/h8-10,15,17-18H,11-14,16H2,1-7H3,(H,24,29)(H2,23,25,26);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 532.52 g/mol, XLogP of 2.38, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111248076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).