ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate

C16H25N3O2 — CID 143837144

IUPACethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate
SMILESCCOC(=O)C/N=C/N(C)C(C)CNCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-4-21-16(20)12-18-13-19(3)14(2)10-17-11-15-8-6-5-7-9-15/h5-9,13-14,17H,4,10-12H2,1-3H3/b18-13+
InChIKeyBXTMWWXWZNOCQW-QGOAFFKASA-N
MW291.40 g/mol
LogP1.69
Rot. Bonds9

About ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate

ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate (PubChem CID 143837144) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate
PubChem CID143837144
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate
SMILESCCOC(=O)C/N=C/N(C)C(C)CNCc1ccccc1
InChIInChI=1S/C16H25N3O2/c1-4-21-16(20)12-18-13-19(3)14(2)10-17-11-15-8-6-5-7-9-15/h5-9,13-14,17H,4,10-12H2,1-3H3/b18-13+
InChIKeyBXTMWWXWZNOCQW-QGOAFFKASA-N
XLogP1.69
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate?
The IUPAC name of ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate (CID 143837144) is ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate?
The canonical SMILES for ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate is CCOC(=O)C/N=C/N(C)C(C)CNCc1ccccc1.
What is the InChIKey of ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate?
The InChIKey is BXTMWWXWZNOCQW-QGOAFFKASA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-21-16(20)12-18-13-19(3)14(2)10-17-11-15-8-6-5-7-9-15/h5-9,13-14,17H,4,10-12H2,1-3H3/b18-13+.
What are the key properties of ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate?
ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate has a molecular weight of 291.40 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate is sourced from PubChem (CID 143837144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).