tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

C20H35IN4O3 — CID 111773523

IUPACtert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-8-21-17(22-13-15-11-9-10-12-16(15)26-7)23-14-20(5,6)24-18(25)27-19(2,3)4;/h9-12H,8,13-14H2,1-7H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNRCXVJBXHRHOKY-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (PubChem CID 111773523) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
PubChem CID111773523
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(C)(C)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-8-21-17(22-13-15-11-9-10-12-16(15)26-7)23-14-20(5,6)24-18(25)27-19(2,3)4;/h9-12H,8,13-14H2,1-7H3,(H,24,25)(H2,21,22,23);1H
InChIKeyNRCXVJBXHRHOKY-UHFFFAOYSA-N
XLogP3.67
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.67
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'}

Analyze tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;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

1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782578
tert-butyl N-[1-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773779
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828899
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111636497
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide (CID 111773523) is tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCC(C)(C)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
The InChIKey is NRCXVJBXHRHOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-8-21-17(22-13-15-11-9-10-12-16(15)26-7)23-14-20(5,6)24-18(25)27-19(2,3)4;/h9-12H,8,13-14H2,1-7H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111773523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).