N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide

C18H23IN4O — CID 111094048

IUPACN-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCNC(=O)c2ccccc2)c1.I
InChIInChI=1S/C18H22N4O.HI/c1-14-7-5-10-16(13-14)22-18(19)21-12-6-11-20-17(23)15-8-3-2-4-9-15;/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,23)(H3,19,21,22);1H
InChIKeyRLQZPIPDYYVLPU-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.16
Rot. Bonds6

About N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide

N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 111094048) has the molecular formula C18H23IN4O and a molecular weight of 438.31 g/mol. Its IUPAC name is N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID111094048
Molecular FormulaC18H23IN4O
Molecular Weight438.31 g/mol
Exact Mass438.09
IUPAC NameN-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCNC(=O)c2ccccc2)c1.I
InChIInChI=1S/C18H22N4O.HI/c1-14-7-5-10-16(13-14)22-18(19)21-12-6-11-20-17(23)15-8-3-2-4-9-15;/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,23)(H3,19,21,22);1H
InChIKeyRLQZPIPDYYVLPU-UHFFFAOYSA-N
XLogP3.16
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075767
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 2968363
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide (CID 111094048) is N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide is Cc1cccc(N/C(N)=N/CCCNC(=O)c2ccccc2)c1.I.
What is the InChIKey of N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is RLQZPIPDYYVLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.HI/c1-14-7-5-10-16(13-14)22-18(19)21-12-6-11-20-17(23)15-8-3-2-4-9-15;/h2-5,7-10,13H,6,11-12H2,1H3,(H,20,23)(H3,19,21,22);1H.
What are the key properties of N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide?
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 438.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111094048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).