N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

C20H26N4O — CID 111052411

IUPACN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1
InChIInChI=1S/C20H26N4O/c1-4-15(3)19(25)23-18-7-5-6-16(12-18)13-22-20(21)24-17-10-8-14(2)9-11-17/h5-12,15H,4,13H2,1-3H3,(H,23,25)(H3,21,22,24)
InChIKeyABIICTMNZARYJF-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.91
Rot. Bonds6

About N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111052411) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111052411
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1
InChIInChI=1S/C20H26N4O/c1-4-15(3)19(25)23-18-7-5-6-16(12-18)13-22-20(21)24-17-10-8-14(2)9-11-17/h5-12,15H,4,13H2,1-3H3,(H,23,25)(H3,21,22,24)
InChIKeyABIICTMNZARYJF-UHFFFAOYSA-N
XLogP3.91
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111052448
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077664
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046763
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052429
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111598528
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 111052411) is N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2ccc(C)cc2)c1.
What is the InChIKey of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is ABIICTMNZARYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-4-15(3)19(25)23-18-7-5-6-16(12-18)13-22-20(21)24-17-10-8-14(2)9-11-17/h5-12,15H,4,13H2,1-3H3,(H,23,25)(H3,21,22,24).
What are the key properties of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 338.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111052411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).