3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

C22H37IN4O2 — CID 111623127

IUPAC3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1.I
InChIInChI=1S/C22H36N4O2.HI/c1-6-24-20(27)17-10-7-9-16(13-17)14-25-21(23-5)26-15-18-11-8-12-28-19(18)22(2,3)4;/h7,9-10,13,18-19H,6,8,11-12,14-15H2,1-5H3,(H,24,27)(H2,23,25,26);1H
InChIKeyBEDPETTZGONGKD-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.56
Rot. Bonds6

About 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111623127) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111623127
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1.I
InChIInChI=1S/C22H36N4O2.HI/c1-6-24-20(27)17-10-7-9-16(13-17)14-25-21(23-5)26-15-18-11-8-12-28-19(18)22(2,3)4;/h7,9-10,13,18-19H,6,8,11-12,14-15H2,1-5H3,(H,24,27)(H2,23,25,26);1H
InChIKeyBEDPETTZGONGKD-UHFFFAOYSA-N
XLogP3.56
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.56
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'}

Analyze 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624069
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111623978
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111622845
N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111623961
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111138081
4-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111624257

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111623127) is 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1.I.
What is the InChIKey of 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is BEDPETTZGONGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-6-24-20(27)17-10-7-9-16(13-17)14-25-21(23-5)26-15-18-11-8-12-28-19(18)22(2,3)4;/h7,9-10,13,18-19H,6,8,11-12,14-15H2,1-5H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111623127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).