N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

C22H31IN4O2 — CID 111052448

IUPACN-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1.I
InChIInChI=1S/C22H30N4O2.HI/c1-5-16(4)21(27)25-19-8-6-7-17(13-19)14-24-22(23)26-18-9-11-20(12-10-18)28-15(2)3;/h6-13,15-16H,5,14H2,1-4H3,(H,25,27)(H3,23,24,26);1H
InChIKeyGQSVEVIWMJPYGA-UHFFFAOYSA-N
MW510.42 g/mol
LogP5.00
Rot. Bonds8

About N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide

N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (PubChem CID 111052448) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
PubChem CID111052448
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC NameN-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
SMILESCCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1.I
InChIInChI=1S/C22H30N4O2.HI/c1-5-16(4)21(27)25-19-8-6-7-17(13-19)14-24-22(23)26-18-9-11-20(12-10-18)28-15(2)3;/h6-13,15-16H,5,14H2,1-4H3,(H,25,27)(H3,23,24,26);1H
InChIKeyGQSVEVIWMJPYGA-UHFFFAOYSA-N
XLogP5.00
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 55.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052411
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076682
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
N-[3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111052429
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
N-[3-[[[amino-[[4-(trifluoromethoxy)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111598528
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077664
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111820158
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide (CID 111052448) is N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is CCC(C)C(=O)Nc1cccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1.I.
What is the InChIKey of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
The InChIKey is GQSVEVIWMJPYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-5-16(4)21(27)25-19-8-6-7-17(13-19)14-24-22(23)26-18-9-11-20(12-10-18)28-15(2)3;/h6-13,15-16H,5,14H2,1-4H3,(H,25,27)(H3,23,24,26);1H.
What are the key properties of N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide?
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide is sourced from PubChem (CID 111052448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).