4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid

C15H21N3O5 — CID 122075495

IUPAC4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid
SMILESCCNC(=O)COc1ccc(NC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H21N3O5/c1-2-16-13(19)10-23-12-7-5-11(6-8-12)18-15(22)17-9-3-4-14(20)21/h5-8H,2-4,9-10H2,1H3,(H,16,19)(H,20,21)(H2,17,18,22)
InChIKeyMFBUNSDOOKLFBU-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.19
Rot. Bonds9

About 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid

4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid (PubChem CID 122075495) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid
PubChem CID122075495
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid
SMILESCCNC(=O)COc1ccc(NC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H21N3O5/c1-2-16-13(19)10-23-12-7-5-11(6-8-12)18-15(22)17-9-3-4-14(20)21/h5-8H,2-4,9-10H2,1H3,(H,16,19)(H,20,21)(H2,17,18,22)
InChIKeyMFBUNSDOOKLFBU-UHFFFAOYSA-N
XLogP1.19
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]ethyl]-4-methoxybenzamide
CID 55818884
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 32940179
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid
CID 108865498
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972
2-[4-[(3-acetamidophenyl)methylcarbamoylamino]phenoxy]-N-ethylacetamide
CID 55697379
2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
CID 63745885
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid (CID 122075495) is 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid is CCNC(=O)COc1ccc(NC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid?
The InChIKey is MFBUNSDOOKLFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-2-16-13(19)10-23-12-7-5-11(6-8-12)18-15(22)17-9-3-4-14(20)21/h5-8H,2-4,9-10H2,1H3,(H,16,19)(H,20,21)(H2,17,18,22).
What are the key properties of 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid?
4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122075495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).