methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C20H30IN5O3 — CID 111675753

IUPACmethyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(NC(=O)OC)cc2)on1.I
InChIInChI=1S/C20H29N5O3.HI/c1-5-15(6-2)18-11-17(28-25-18)13-23-19(21-3)22-12-14-7-9-16(10-8-14)24-20(26)27-4;/h7-11,15H,5-6,12-13H2,1-4H3,(H,24,26)(H2,21,22,23);1H
InChIKeyLUYVMIRALHZMRQ-UHFFFAOYSA-N
MW515.40 g/mol
LogP4.24
Rot. Bonds8

About methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111675753) has the molecular formula C20H30IN5O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111675753
Molecular FormulaC20H30IN5O3
Molecular Weight515.40 g/mol
Exact Mass515.14
IUPAC Namemethyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(NC(=O)OC)cc2)on1.I
InChIInChI=1S/C20H29N5O3.HI/c1-5-15(6-2)18-11-17(28-25-18)13-23-19(21-3)22-12-14-7-9-16(10-8-14)24-20(26)27-4;/h7-11,15H,5-6,12-13H2,1-4H3,(H,24,26)(H2,21,22,23);1H
InChIKeyLUYVMIRALHZMRQ-UHFFFAOYSA-N
XLogP4.24
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111676446
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676469
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111675929
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111676395
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675937
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675258
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513394
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676280
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111675745
N-[3-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111674553

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111675753) is methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(NC(=O)OC)cc2)on1.I.
What is the InChIKey of methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is LUYVMIRALHZMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.HI/c1-5-15(6-2)18-11-17(28-25-18)13-23-19(21-3)22-12-14-7-9-16(10-8-14)24-20(26)27-4;/h7-11,15H,5-6,12-13H2,1-4H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111675753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).