N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide

C22H30N4O3 — CID 111061643

IUPACN-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\N)Nc2cc(OCC)ccc2OCC)c1
InChIInChI=1S/C22H30N4O3/c1-4-8-21(27)25-17-10-7-9-16(13-17)15-24-22(23)26-19-14-18(28-5-2)11-12-20(19)29-6-3/h7,9-14H,4-6,8,15H2,1-3H3,(H,25,27)(H3,23,24,26)
InChIKeySECWPKZUOMFAMW-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.15
Rot. Bonds10

About N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide

N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111061643) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
PubChem CID111061643
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\N)Nc2cc(OCC)ccc2OCC)c1
InChIInChI=1S/C22H30N4O3/c1-4-8-21(27)25-17-10-7-9-16(13-17)15-24-22(23)26-19-14-18(28-5-2)11-12-20(19)29-6-3/h7,9-14H,4-6,8,15H2,1-3H3,(H,25,27)(H3,23,24,26)
InChIKeySECWPKZUOMFAMW-UHFFFAOYSA-N
XLogP4.15
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052429
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide (CID 111061643) is N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C/N=C(\N)Nc2cc(OCC)ccc2OCC)c1.
What is the InChIKey of N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is SECWPKZUOMFAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-8-21(27)25-17-10-7-9-16(13-17)15-24-22(23)26-19-14-18(28-5-2)11-12-20(19)29-6-3/h7,9-14H,4-6,8,15H2,1-3H3,(H,25,27)(H3,23,24,26).
What are the key properties of N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide?
N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 398.51 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111061643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).