methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate

C17H27N3O2 — CID 110950776

IUPACmethyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N(C)Cc1ccccc1
InChIInChI=1S/C17H27N3O2/c1-4-18-17(19-13-9-8-12-16(21)22-3)20(2)14-15-10-6-5-7-11-15/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H,18,19)
InChIKeyMTYGBZKSSFXJLK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.43
Rot. Bonds8

About methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate

methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate (PubChem CID 110950776) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
PubChem CID110950776
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Namemethyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N(C)Cc1ccccc1
InChIInChI=1S/C17H27N3O2/c1-4-18-17(19-13-9-8-12-16(21)22-3)20(2)14-15-10-6-5-7-11-15/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H,18,19)
InChIKeyMTYGBZKSSFXJLK-UHFFFAOYSA-N
XLogP2.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate
CID 111288875
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
CID 111286057
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate (CID 110950776) is methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)N(C)Cc1ccccc1.
What is the InChIKey of methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate?
The InChIKey is MTYGBZKSSFXJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-18-17(19-13-9-8-12-16(21)22-3)20(2)14-15-10-6-5-7-11-15/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H,18,19).
What are the key properties of methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate?
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate has a molecular weight of 305.42 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 110950776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).