4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H33IN4O2 — CID 111874378

IUPAC4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)c1.I
InChIInChI=1S/C23H32N4O2.HI/c1-5-6-14-29-21-9-7-8-19(15-21)17-26-23(24-2)25-16-18-10-12-20(13-11-18)22(28)27(3)4;/h7-13,15H,5-6,14,16-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyCRCLAPUVQNCKPF-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.05
Rot. Bonds9

About 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111874378) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111874378
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCOc1cccc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)c1.I
InChIInChI=1S/C23H32N4O2.HI/c1-5-6-14-29-21-9-7-8-19(15-21)17-26-23(24-2)25-16-18-10-12-20(13-11-18)22(28)27(3)4;/h7-13,15H,5-6,14,16-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyCRCLAPUVQNCKPF-UHFFFAOYSA-N
XLogP4.05
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
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,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048
4-[[[N-[2-(3-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874018
4-[[[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872894
4-[[[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873230
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
2-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111239934
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
N,N-dimethyl-2-[3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111128630
4-[[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873648
1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869309
2-[3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111160850

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111874378) is 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCCCOc1cccc(CN/C(=N\C)NCc2ccc(C(=O)N(C)C)cc2)c1.I.
What is the InChIKey of 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is CRCLAPUVQNCKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-5-6-14-29-21-9-7-8-19(15-21)17-26-23(24-2)25-16-18-10-12-20(13-11-18)22(28)27(3)4;/h7-13,15H,5-6,14,16-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111874378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).