N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C20H33IN4O2 — CID 109385270

IUPACN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)N(C)CC2CCOC2)c1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-15(2)19(25)23-18-8-6-7-16(11-18)12-22-20(21-3)24(4)13-17-9-10-26-14-17;/h6-8,11,15,17H,5,9-10,12-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyALRZLBOYGNHHCC-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.33
Rot. Bonds7

About N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 109385270) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
PubChem CID109385270
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)N(C)CC2CCOC2)c1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-15(2)19(25)23-18-8-6-7-16(11-18)12-22-20(21-3)24(4)13-17-9-10-26-14-17;/h6-8,11,15,17H,5,9-10,12-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyALRZLBOYGNHHCC-UHFFFAOYSA-N
XLogP3.33
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109384749
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109382309
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 109384691
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 109381682
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109421543
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 109384667
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382384

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 109385270) is N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)N(C)CC2CCOC2)c1.I.
What is the InChIKey of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The InChIKey is ALRZLBOYGNHHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-5-15(2)19(25)23-18-8-6-7-16(11-18)12-22-20(21-3)24(4)13-17-9-10-26-14-17;/h6-8,11,15,17H,5,9-10,12-14H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 109385270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).