3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide

C18H22N4O3 — CID 19026210

IUPAC3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide
SMILESCC(C(=O)NCCNC(=O)c1cc(N)cc(N)c1)c1cccc(O)c1
InChIInChI=1S/C18H22N4O3/c1-11(12-3-2-4-16(23)9-12)17(24)21-5-6-22-18(25)13-7-14(19)10-15(20)8-13/h2-4,7-11,23H,5-6,19-20H2,1H3,(H,21,24)(H,22,25)
InChIKeyLBENSXMDNROXTL-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.21
Rot. Bonds6

About 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide

3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide (PubChem CID 19026210) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide
PubChem CID19026210
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide
SMILESCC(C(=O)NCCNC(=O)c1cc(N)cc(N)c1)c1cccc(O)c1
InChIInChI=1S/C18H22N4O3/c1-11(12-3-2-4-16(23)9-12)17(24)21-5-6-22-18(25)13-7-14(19)10-15(20)8-13/h2-4,7-11,23H,5-6,19-20H2,1H3,(H,21,24)(H,22,25)
InChIKeyLBENSXMDNROXTL-UHFFFAOYSA-N
XLogP1.21
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide?
The IUPAC name of 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide (CID 19026210) is 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide.
What is the SMILES notation for 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide?
The canonical SMILES for 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide is CC(C(=O)NCCNC(=O)c1cc(N)cc(N)c1)c1cccc(O)c1.
What is the InChIKey of 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide?
The InChIKey is LBENSXMDNROXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(12-3-2-4-16(23)9-12)17(24)21-5-6-22-18(25)13-7-14(19)10-15(20)8-13/h2-4,7-11,23H,5-6,19-20H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide?
3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide has a molecular weight of 342.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]benzamide is sourced from PubChem (CID 19026210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).