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

C21H29IN4O3 — CID 111077678

IUPACN-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(NC(=O)CC(C)C)c2)cc1OC.I
InChIInChI=1S/C21H28N4O3.HI/c1-14(2)10-20(26)24-16-7-5-6-15(11-16)13-23-21(22)25-17-8-9-18(27-3)19(12-17)28-4;/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H
InChIKeyRRODEXAUTJNUFH-UHFFFAOYSA-N
MW512.39 g/mol
LogP4.23
Rot. Bonds8

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

N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 111077678) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
PubChem CID111077678
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC NameN-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(NC(=O)CC(C)C)c2)cc1OC.I
InChIInChI=1S/C21H28N4O3.HI/c1-14(2)10-20(26)24-16-7-5-6-15(11-16)13-23-21(22)25-17-8-9-18(27-3)19(12-17)28-4;/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H
InChIKeyRRODEXAUTJNUFH-UHFFFAOYSA-N
XLogP4.23
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077664
N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111201547
3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058557
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111096254
1-(3,4-dimethoxyphenyl)-2-[[3-(3-methylphenyl)phenyl]methyl]guanidine
CID 111096255
N-[3-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111077683
ethyl 4-[[N'-[[3-(3-methylbutanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111077684
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111044906
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999279
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 111077678) is N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is COc1ccc(N/C(N)=N/Cc2cccc(NC(=O)CC(C)C)c2)cc1OC.I.
What is the InChIKey of N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The InChIKey is RRODEXAUTJNUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-14(2)10-20(26)24-16-7-5-6-15(11-16)13-23-21(22)25-17-8-9-18(27-3)19(12-17)28-4;/h5-9,11-12,14H,10,13H2,1-4H3,(H,24,26)(H3,22,23,25);1H.
What are the key properties of N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 111077678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).