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

C25H32IN5O2 — CID 111590838

IUPAC2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2coc(-c3ccc(C)cc3)n2)c1.I
InChIInChI=1S/C25H31N5O2.HI/c1-5-18(3)23(31)29-21-8-6-7-19(13-21)14-27-25(26-4)28-15-22-16-32-24(30-22)20-11-9-17(2)10-12-20;/h6-13,16,18H,5,14-15H2,1-4H3,(H,29,31)(H2,26,27,28);1H
InChIKeyUCNRMQRRRFJOHE-UHFFFAOYSA-N
MW561.47 g/mol
LogP5.12
Rot. Bonds8

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

2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111590838) has the molecular formula C25H32IN5O2 and a molecular weight of 561.47 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111590838
Molecular FormulaC25H32IN5O2
Molecular Weight561.47 g/mol
Exact Mass561.16
IUPAC Name2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2coc(-c3ccc(C)cc3)n2)c1.I
InChIInChI=1S/C25H31N5O2.HI/c1-5-18(3)23(31)29-21-8-6-7-19(13-21)14-27-25(26-4)28-15-22-16-32-24(30-22)20-11-9-17(2)10-12-20;/h6-13,16,18H,5,14-15H2,1-4H3,(H,29,31)(H2,26,27,28);1H
InChIKeyUCNRMQRRRFJOHE-UHFFFAOYSA-N
XLogP5.12
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 55.12
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'}

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Related Compounds

N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111552553
3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111591718
N-butan-2-yl-3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111591565
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111590161
3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111591719
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111590682
2-methyl-N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110967845
2-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986510
N-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 110943285
N-[3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111552179
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111590838) is 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCc2coc(-c3ccc(C)cc3)n2)c1.I.
What is the InChIKey of 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is UCNRMQRRRFJOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.HI/c1-5-18(3)23(31)29-21-8-6-7-19(13-21)14-27-25(26-4)28-15-22-16-32-24(30-22)20-11-9-17(2)10-12-20;/h6-13,16,18H,5,14-15H2,1-4H3,(H,29,31)(H2,26,27,28);1H.
What are the key properties of 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 561.47 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111590838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).