5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid

C23H31N3O4 — CID 57290961

IUPAC5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid
SMILESCCN(CC)CCCC(C(=O)O)(c1ccccc1)c1ccc(OC(=O)NNC)cc1
InChIInChI=1S/C23H31N3O4/c1-4-26(5-2)17-9-16-23(21(27)28,18-10-7-6-8-11-18)19-12-14-20(15-13-19)30-22(29)25-24-3/h6-8,10-15,24H,4-5,9,16-17H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyNDTBKQIWNCENCM-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.40
Rot. Bonds11

About 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid

5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid (PubChem CID 57290961) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid.

Molecular Properties

Compound Name5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid
PubChem CID57290961
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid
SMILESCCN(CC)CCCC(C(=O)O)(c1ccccc1)c1ccc(OC(=O)NNC)cc1
InChIInChI=1S/C23H31N3O4/c1-4-26(5-2)17-9-16-23(21(27)28,18-10-7-6-8-11-18)19-12-14-20(15-13-19)30-22(29)25-24-3/h6-8,10-15,24H,4-5,9,16-17H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyNDTBKQIWNCENCM-UHFFFAOYSA-N
XLogP3.40
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid?
The IUPAC name of 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid (CID 57290961) is 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid.
What is the SMILES notation for 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid?
The canonical SMILES for 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid is CCN(CC)CCCC(C(=O)O)(c1ccccc1)c1ccc(OC(=O)NNC)cc1.
What is the InChIKey of 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid?
The InChIKey is NDTBKQIWNCENCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-26(5-2)17-9-16-23(21(27)28,18-10-7-6-8-11-18)19-12-14-20(15-13-19)30-22(29)25-24-3/h6-8,10-15,24H,4-5,9,16-17H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid?
5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid has a molecular weight of 413.52 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid is sourced from PubChem (CID 57290961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).