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

C20H27IN4O — CID 111077664

IUPACN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(NC(=O)CC(C)C)c2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-14(2)11-19(25)23-18-6-4-5-16(12-18)13-22-20(21)24-17-9-7-15(3)8-10-17;/h4-10,12,14H,11,13H2,1-3H3,(H,23,25)(H3,21,22,24);1H
InChIKeyFOFAAORVOWPEEL-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.52
Rot. Bonds6

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

N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 111077664) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
PubChem CID111077664
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC NameN-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(NC(=O)CC(C)C)c2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-14(2)11-19(25)23-18-6-4-5-16(12-18)13-22-20(21)24-17-9-7-15(3)8-10-17;/h4-10,12,14H,11,13H2,1-3H3,(H,23,25)(H3,21,22,24);1H
InChIKeyFOFAAORVOWPEEL-UHFFFAOYSA-N
XLogP4.52
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052411
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046763
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
ethyl 4-[[N'-[[3-(3-methylbutanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111077684
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111077683
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
N-[3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044869

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 111077664) is N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cccc(NC(=O)CC(C)C)c2)cc1.I.
What is the InChIKey of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The InChIKey is FOFAAORVOWPEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-14(2)11-19(25)23-18-6-4-5-16(12-18)13-22-20(21)24-17-9-7-15(3)8-10-17;/h4-10,12,14H,11,13H2,1-3H3,(H,23,25)(H3,21,22,24);1H.
What are the key properties of N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 4.52, 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]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 111077664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).