2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide

C23H21N3O2 — CID 123933324

IUPAC2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide
SMILESC#CCOc1ccc(Nc2ccc(C(N)=O)c(NCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21N3O2/c1-2-14-28-20-11-8-18(9-12-20)26-19-10-13-21(23(24)27)22(15-19)25-16-17-6-4-3-5-7-17/h1,3-13,15,25-26H,14,16H2,(H2,24,27)
InChIKeyHNKBTMUUFVGIIG-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.15
Rot. Bonds8

About 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide

2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide (PubChem CID 123933324) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide.

Molecular Properties

Compound Name2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide
PubChem CID123933324
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide
SMILESC#CCOc1ccc(Nc2ccc(C(N)=O)c(NCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21N3O2/c1-2-14-28-20-11-8-18(9-12-20)26-19-10-13-21(23(24)27)22(15-19)25-16-17-6-4-3-5-7-17/h1,3-13,15,25-26H,14,16H2,(H2,24,27)
InChIKeyHNKBTMUUFVGIIG-UHFFFAOYSA-N
XLogP4.15
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide?
The IUPAC name of 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide (CID 123933324) is 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide.
What is the SMILES notation for 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide?
The canonical SMILES for 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide is C#CCOc1ccc(Nc2ccc(C(N)=O)c(NCc3ccccc3)c2)cc1.
What is the InChIKey of 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide?
The InChIKey is HNKBTMUUFVGIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-2-14-28-20-11-8-18(9-12-20)26-19-10-13-21(23(24)27)22(15-19)25-16-17-6-4-3-5-7-17/h1,3-13,15,25-26H,14,16H2,(H2,24,27).
What are the key properties of 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide?
2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide has a molecular weight of 371.44 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(4-prop-2-ynoxyanilino)benzamide is sourced from PubChem (CID 123933324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).