3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide

C20H25ClN4O2 — CID 111058582

IUPAC3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C20H25ClN4O2/c1-4-13(2)24-19(26)15-7-5-6-14(10-15)12-23-20(22)25-16-8-9-18(27-3)17(21)11-16/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H3,22,23,25)
InChIKeyLGYHEDRTRAZNCG-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.80
Rot. Bonds7

About 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide

3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide (PubChem CID 111058582) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
PubChem CID111058582
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C20H25ClN4O2/c1-4-13(2)24-19(26)15-7-5-6-14(10-15)12-23-20(22)25-16-8-9-18(27-3)17(21)11-16/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H3,22,23,25)
InChIKeyLGYHEDRTRAZNCG-UHFFFAOYSA-N
XLogP3.80
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.80
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

3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058557
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058533
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438
1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine
CID 111045650
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
3-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111819592
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095118
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The IUPAC name of 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide (CID 111058582) is 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1cccc(C/N=C(\N)Nc2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The InChIKey is LGYHEDRTRAZNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-4-13(2)24-19(26)15-7-5-6-14(10-15)12-23-20(22)25-16-8-9-18(27-3)17(21)11-16/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H3,22,23,25).
What are the key properties of 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide has a molecular weight of 388.90 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide is sourced from PubChem (CID 111058582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).