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

C26H36N4O2 — CID 111619456

IUPAC2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C26H36N4O2/c1-18(2)25(31)30-23-13-9-20(10-14-23)16-28-26(27-4)29-17-22-6-5-15-32-24(22)21-11-7-19(3)8-12-21/h7-14,18,22,24H,5-6,15-17H2,1-4H3,(H,30,31)(H2,27,28,29)
InChIKeyOOVXKOMULFMFLO-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.42
Rot. Bonds7

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

2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide (PubChem CID 111619456) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
PubChem CID111619456
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C26H36N4O2/c1-18(2)25(31)30-23-13-9-20(10-14-23)16-28-26(27-4)29-17-22-6-5-15-32-24(22)21-11-7-19(3)8-12-21/h7-14,18,22,24H,5-6,15-17H2,1-4H3,(H,30,31)(H2,27,28,29)
InChIKeyOOVXKOMULFMFLO-UHFFFAOYSA-N
XLogP4.42
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.42
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-[4-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111620772
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111619554
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111620452
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620739
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
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619817
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619904
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620572
tert-butyl N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111620731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide (CID 111619456) is 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide is C/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide?
The InChIKey is OOVXKOMULFMFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-18(2)25(31)30-23-13-9-20(10-14-23)16-28-26(27-4)29-17-22-6-5-15-32-24(22)21-11-7-19(3)8-12-21/h7-14,18,22,24H,5-6,15-17H2,1-4H3,(H,30,31)(H2,27,28,29).
What are the key properties of 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide?
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide has a molecular weight of 436.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 111619456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).