N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide

C24H32N4O2 — CID 111619554

IUPACN-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C24H32N4O2/c1-17-9-11-20(12-10-17)23-21(7-5-13-30-23)16-27-24(25-3)26-15-19-6-4-8-22(14-19)28-18(2)29/h4,6,8-12,14,21,23H,5,7,13,15-16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyIWRVNCYYJBRVFK-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.79
Rot. Bonds6

About N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide

N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111619554) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111619554
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C24H32N4O2/c1-17-9-11-20(12-10-17)23-21(7-5-13-30-23)16-27-24(25-3)26-15-19-6-4-8-22(14-19)28-18(2)29/h4,6,8-12,14,21,23H,5,7,13,15-16H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyIWRVNCYYJBRVFK-UHFFFAOYSA-N
XLogP3.79
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.79
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'}

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Related Compounds

N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
N-[4-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111620772
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620231
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111619501
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111619456
N-(3-ethynylphenyl)-2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]acetamide
CID 111620476
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620739
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619817
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111620452

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide (CID 111619554) is N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide is C/N=C(\NCc1cccc(NC(C)=O)c1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is IWRVNCYYJBRVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17-9-11-20(12-10-17)23-21(7-5-13-30-23)16-27-24(25-3)26-15-19-6-4-8-22(14-19)28-18(2)29/h4,6,8-12,14,21,23H,5,7,13,15-16H2,1-3H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111619554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).