3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

C18H30ClIN4O — CID 111158944

IUPAC3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCCCCN(C)/C(=N/CCC(=O)Nc1cccc(Cl)c1C)NCC.I
InChIInChI=1S/C18H29ClN4O.HI/c1-5-7-13-23(4)18(20-6-2)21-12-11-17(24)22-16-10-8-9-15(19)14(16)3;/h8-10H,5-7,11-13H2,1-4H3,(H,20,21)(H,22,24);1H
InChIKeyNTXWCIBTTNOBKM-UHFFFAOYSA-N
MW480.82 g/mol
LogP4.29
Rot. Bonds8

About 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (PubChem CID 111158944) has the molecular formula C18H30ClIN4O and a molecular weight of 480.82 g/mol. Its IUPAC name is 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
PubChem CID111158944
Molecular FormulaC18H30ClIN4O
Molecular Weight480.82 g/mol
Exact Mass480.12
IUPAC Name3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCCCCN(C)/C(=N/CCC(=O)Nc1cccc(Cl)c1C)NCC.I
InChIInChI=1S/C18H29ClN4O.HI/c1-5-7-13-23(4)18(20-6-2)21-12-11-17(24)22-16-10-8-9-15(19)14(16)3;/h8-10H,5-7,11-13H2,1-4H3,(H,20,21)(H,22,24);1H
InChIKeyNTXWCIBTTNOBKM-UHFFFAOYSA-N
XLogP4.29
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.82
LogP ≤ 54.29
H-Bond Donors ≤ 52
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

3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
CID 110988564
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
3-[acetyl(propyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 113115032
3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092419
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-(3-chloro-2-methylphenyl)-3-(pentylamino)propanamide
CID 109032256
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
CID 111207614
N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621

Frequently Asked Questions

What is the IUPAC name of 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (CID 111158944) is 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is CCCCN(C)/C(=N/CCC(=O)Nc1cccc(Cl)c1C)NCC.I.
What is the InChIKey of 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is NTXWCIBTTNOBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O.HI/c1-5-7-13-23(4)18(20-6-2)21-12-11-17(24)22-16-10-8-9-15(19)14(16)3;/h8-10H,5-7,11-13H2,1-4H3,(H,20,21)(H,22,24);1H.
What are the key properties of 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 480.82 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111158944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).