N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

C24H40N4O2 — CID 111623318

IUPACN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1
InChIInChI=1S/C24H40N4O2/c1-7-17(2)22(29)28-20-12-8-10-18(14-20)15-26-23(25-6)27-16-19-11-9-13-30-21(19)24(3,4)5/h8,10,12,14,17,19,21H,7,9,11,13,15-16H2,1-6H3,(H,28,29)(H2,25,26,27)
InChIKeyMZVLMCGXMIVMJV-UHFFFAOYSA-N
MW416.61 g/mol
LogP4.18
Rot. Bonds7

About N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111623318) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111623318
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC NameN-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1
InChIInChI=1S/C24H40N4O2/c1-7-17(2)22(29)28-20-12-8-10-18(14-20)15-26-23(25-6)27-16-19-11-9-13-30-21(19)24(3,4)5/h8,10,12,14,17,19,21H,7,9,11,13,15-16H2,1-6H3,(H,28,29)(H2,25,26,27)
InChIKeyMZVLMCGXMIVMJV-UHFFFAOYSA-N
XLogP4.18
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.18
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-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111622855
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111624329
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
2-methyl-N-[3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111408841
1-[(2-tert-butyloxan-3-yl)methyl]-3-[[3-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111623978
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111619554
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide (CID 111623318) is N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CN/C(=N\C)NCC2CCCOC2C(C)(C)C)c1.
What is the InChIKey of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is MZVLMCGXMIVMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-7-17(2)22(29)28-20-12-8-10-18(14-20)15-26-23(25-6)27-16-19-11-9-13-30-21(19)24(3,4)5/h8,10,12,14,17,19,21H,7,9,11,13,15-16H2,1-6H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 416.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111623318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).