N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

C21H29IN4O2 — CID 111043011

IUPACN-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCNC(=O)c2cccc(OC)c2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-15(2)16-8-10-18(11-9-16)25-21(22)24-13-12-23-20(26)17-6-5-7-19(14-17)27-3;/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,26)(H3,22,24,25);1H
InChIKeyRVJWQPOWYUVUBA-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.98
Rot. Bonds8

About N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111043011) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID111043011
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC NameN-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCNC(=O)c2cccc(OC)c2)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-15(2)16-8-10-18(11-9-16)25-21(22)24-13-12-23-20(26)17-6-5-7-19(14-17)27-3;/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,26)(H3,22,24,25);1H
InChIKeyRVJWQPOWYUVUBA-UHFFFAOYSA-N
XLogP3.98
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111043064
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide
CID 111043016
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]furan-2-carboxamide
CID 111042765
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042937
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042938
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
N-(3-butan-2-ylphenyl)-3-methoxybenzamide
CID 139481676
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111043011) is N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCNC(=O)c2cccc(OC)c2)cc1.I.
What is the InChIKey of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is RVJWQPOWYUVUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-15(2)16-8-10-18(11-9-16)25-21(22)24-13-12-23-20(26)17-6-5-7-19(14-17)27-3;/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,26)(H3,22,24,25);1H.
What are the key properties of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111043011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).