2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C20H27IN4O — CID 111090978

IUPAC2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(=O)NCCc2ccccc2)c1.I
InChIInChI=1S/C20H26N4O.HI/c1-15(2)17-9-6-10-18(13-17)24-20(21)23-14-19(25)22-12-11-16-7-4-3-5-8-16;/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H3,21,23,24);1H
InChIKeyKVTMTYUBTYUCCN-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.51
Rot. Bonds7

About 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111090978) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111090978
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC Name2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(=O)NCCc2ccccc2)c1.I
InChIInChI=1S/C20H26N4O.HI/c1-15(2)17-9-6-10-18(13-17)24-20(21)23-14-19(25)22-12-11-16-7-4-3-5-8-16;/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H3,21,23,24);1H
InChIKeyKVTMTYUBTYUCCN-UHFFFAOYSA-N
XLogP3.51
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.51
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

2-[[amino-(3-ethylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090960
2-[[amino-(4-ethylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090956
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090870
2-[[amino-(2-phenylethylamino)methylidene]amino]-N-phenylacetamide
CID 111073617
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
1-[3-(1-hydroxyethyl)phenyl]-3-(2-phenylethyl)urea
CID 61347620
3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058666
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-2-cyclohexylacetamide
CID 111095582

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111090978) is 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC(=O)NCCc2ccccc2)c1.I.
What is the InChIKey of 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is KVTMTYUBTYUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-15(2)17-9-6-10-18(13-17)24-20(21)23-14-19(25)22-12-11-16-7-4-3-5-8-16;/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H3,21,23,24);1H.
What are the key properties of 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111090978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).