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

C19H33IN4O2 — CID 111273464

IUPACN-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-5-16(3)22-18(24)12-13-21-19(20-6-2)23(4)14-15-25-17-10-8-7-9-11-17;/h7-11,16H,5-6,12-15H2,1-4H3,(H,20,21)(H,22,24);1H
InChIKeyNKLUYNRCOZLJLQ-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.89
Rot. Bonds10

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

N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111273464) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
PubChem CID111273464
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC NameN-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-5-16(3)22-18(24)12-13-21-19(20-6-2)23(4)14-15-25-17-10-8-7-9-11-17;/h7-11,16H,5-6,12-15H2,1-4H3,(H,20,21)(H,22,24);1H
InChIKeyNKLUYNRCOZLJLQ-UHFFFAOYSA-N
XLogP2.89
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N-propylpropanamide
CID 111274029
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111286842
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide (CID 111273464) is N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)N(C)CCOc1ccccc1.I.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is NKLUYNRCOZLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-5-16(3)22-18(24)12-13-21-19(20-6-2)23(4)14-15-25-17-10-8-7-9-11-17;/h7-11,16H,5-6,12-15H2,1-4H3,(H,20,21)(H,22,24);1H.
What are the key properties of N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111273464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).