2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone

C57H67N3O11 — CID 160847894

IUPAC2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone
SMILESCC(O)CN(CC(C)O)c1ccc(C(=O)c2ccccc2)cc1.O=C(c1ccccc1)c1ccc(OCCCN(CCO)CCO)cc1.O=C(c1ccccc1)c1ccccc1C(=O)N(CCO)CCO
InChIInChI=1S/C20H25NO4.C19H23NO3.C18H19NO4/c22-14-12-21(13-15-23)11-4-16-25-19-9-7-18(8-10-19)20(24)17-5-2-1-3-6-17;1-14(21)12-20(13-15(2)22)18-10-8-17(9-11-18)19(23)16-6-4-3-5-7-16;20-12-10-19(11-13-21)18(23)16-9-5-4-8-15(16)17(22)14-6-2-1-3-7-14/h1-3,5-10,22-23H,4,11-16H2;3-11,14-15,21-22H,12-13H2,1-2H3;1-9,20-21H,10-13H2
InChIKeySIWMNEHBAYBIDA-UHFFFAOYSA-N
MW970.17 g/mol
LogP5.80
Rot. Bonds25

About 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone

2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone (PubChem CID 160847894) has the molecular formula C57H67N3O11 and a molecular weight of 970.17 g/mol. Its IUPAC name is 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone
PubChem CID160847894
Molecular FormulaC57H67N3O11
Molecular Weight970.17 g/mol
Exact Mass969.48
IUPAC Name2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone
SMILESCC(O)CN(CC(C)O)c1ccc(C(=O)c2ccccc2)cc1.O=C(c1ccccc1)c1ccc(OCCCN(CCO)CCO)cc1.O=C(c1ccccc1)c1ccccc1C(=O)N(CCO)CCO
InChIInChI=1S/C20H25NO4.C19H23NO3.C18H19NO4/c22-14-12-21(13-15-23)11-4-16-25-19-9-7-18(8-10-19)20(24)17-5-2-1-3-6-17;1-14(21)12-20(13-15(2)22)18-10-8-17(9-11-18)19(23)16-6-4-3-5-7-16;20-12-10-19(11-13-21)18(23)16-9-5-4-8-15(16)17(22)14-6-2-1-3-7-14/h1-3,5-10,22-23H,4,11-16H2;3-11,14-15,21-22H,12-13H2,1-2H3;1-9,20-21H,10-13H2
InChIKeySIWMNEHBAYBIDA-UHFFFAOYSA-N
XLogP5.80
TPSA208.61 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500970.17
LogP ≤ 55.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone?
The IUPAC name of 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone (CID 160847894) is 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone.
What is the SMILES notation for 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone?
The canonical SMILES for 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone is CC(O)CN(CC(C)O)c1ccc(C(=O)c2ccccc2)cc1.O=C(c1ccccc1)c1ccc(OCCCN(CCO)CCO)cc1.O=C(c1ccccc1)c1ccccc1C(=O)N(CCO)CCO.
What is the InChIKey of 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone?
The InChIKey is SIWMNEHBAYBIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4.C19H23NO3.C18H19NO4/c22-14-12-21(13-15-23)11-4-16-25-19-9-7-18(8-10-19)20(24)17-5-2-1-3-6-17;1-14(21)12-20(13-15(2)22)18-10-8-17(9-11-18)19(23)16-6-4-3-5-7-16;20-12-10-19(11-13-21)18(23)16-9-5-4-8-15(16)17(22)14-6-2-1-3-7-14/h1-3,5-10,22-23H,4,11-16H2;3-11,14-15,21-22H,12-13H2,1-2H3;1-9,20-21H,10-13H2.
What are the key properties of 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone?
2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone has a molecular weight of 970.17 g/mol, XLogP of 5.80, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N,N-bis(2-hydroxyethyl)benzamide;[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone;[4-[bis(2-hydroxypropyl)amino]phenyl]-phenylmethanone is sourced from PubChem (CID 160847894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).