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

C19H33IN4O — CID 111286842

IUPACN-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N(C)Cc1ccccc1C.I
InChIInChI=1S/C19H32N4O.HI/c1-6-16(4)22-18(24)12-13-21-19(20-7-2)23(5)14-17-11-9-8-10-15(17)3;/h8-11,16H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeyOYHMASRJSMVFAT-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.32
Rot. Bonds8

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

N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111286842) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
PubChem CID111286842
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC NameN-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N(C)Cc1ccccc1C.I
InChIInChI=1S/C19H32N4O.HI/c1-6-16(4)22-18(24)12-13-21-19(20-7-2)23(5)14-17-11-9-8-10-15(17)3;/h8-11,16H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeyOYHMASRJSMVFAT-UHFFFAOYSA-N
XLogP3.32
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.32
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

methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111299034
N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111273464
3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111286921
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111287108
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111287109
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
N-butan-2-yl-3-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111359085
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111287180

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide (CID 111286842) is N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)N(C)Cc1ccccc1C.I.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is OYHMASRJSMVFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-6-16(4)22-18(24)12-13-21-19(20-7-2)23(5)14-17-11-9-8-10-15(17)3;/h8-11,16H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,24);1H.
What are the key properties of N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111286842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).