ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate

C18H28N4O2 — CID 143847601

IUPACethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate
SMILES[H]/N=C/c1cc(NC2(CNCC(=O)OCC)CCCCC2)ccc1N
InChIInChI=1S/C18H28N4O2/c1-2-24-17(23)12-21-13-18(8-4-3-5-9-18)22-15-6-7-16(20)14(10-15)11-19/h6-7,10-11,19,21-22H,2-5,8-9,12-13,20H2,1H3/b19-11+
InChIKeyVENACNOEVSCKQK-YBFXNURJSA-N
MW332.45 g/mol
LogP2.53
Rot. Bonds8

About ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate

ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate (PubChem CID 143847601) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate
PubChem CID143847601
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nameethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate
SMILES[H]/N=C/c1cc(NC2(CNCC(=O)OCC)CCCCC2)ccc1N
InChIInChI=1S/C18H28N4O2/c1-2-24-17(23)12-21-13-18(8-4-3-5-9-18)22-15-6-7-16(20)14(10-15)11-19/h6-7,10-11,19,21-22H,2-5,8-9,12-13,20H2,1H3/b19-11+
InChIKeyVENACNOEVSCKQK-YBFXNURJSA-N
XLogP2.53
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate?
The IUPAC name of ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate (CID 143847601) is ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate is [H]/N=C/c1cc(NC2(CNCC(=O)OCC)CCCCC2)ccc1N.
What is the InChIKey of ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate?
The InChIKey is VENACNOEVSCKQK-YBFXNURJSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-2-24-17(23)12-21-13-18(8-4-3-5-9-18)22-15-6-7-16(20)14(10-15)11-19/h6-7,10-11,19,21-22H,2-5,8-9,12-13,20H2,1H3/b19-11+.
What are the key properties of ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate?
ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate has a molecular weight of 332.45 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-amino-3-methanimidoylanilino)cyclohexyl]methylamino]acetate is sourced from PubChem (CID 143847601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).