4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C14H21IN4O — CID 110988661

IUPAC4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NC1CC1.I
InChIInChI=1S/C14H20N4O.HI/c1-2-16-14(18-12-7-8-12)17-9-10-3-5-11(6-4-10)13(15)19;/h3-6,12H,2,7-9H2,1H3,(H2,15,19)(H2,16,17,18);1H
InChIKeyDTOCRQVOGNHEJJ-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.62
Rot. Bonds5

About 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110988661) has the molecular formula C14H21IN4O and a molecular weight of 388.25 g/mol. Its IUPAC name is 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110988661
Molecular FormulaC14H21IN4O
Molecular Weight388.25 g/mol
Exact Mass388.08
IUPAC Name4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NC1CC1.I
InChIInChI=1S/C14H20N4O.HI/c1-2-16-14(18-12-7-8-12)17-9-10-3-5-11(6-4-10)13(15)19;/h3-6,12H,2,7-9H2,1H3,(H2,15,19)(H2,16,17,18);1H
InChIKeyDTOCRQVOGNHEJJ-UHFFFAOYSA-N
XLogP1.62
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.62
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

4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 111189594
N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 110987686
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111978095
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
4-[[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 109390559

Frequently Asked Questions

What is the IUPAC name of 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110988661) is 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NC1CC1.I.
What is the InChIKey of 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is DTOCRQVOGNHEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.HI/c1-2-16-14(18-12-7-8-12)17-9-10-3-5-11(6-4-10)13(15)19;/h3-6,12H,2,7-9H2,1H3,(H2,15,19)(H2,16,17,18);1H.
What are the key properties of 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 388.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110988661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).