2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

C22H28N4O3 — CID 122004710

IUPAC2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C22H28N4O3/c1-3-26(14-21(27)28)20-12-19(13-20)25-22(29)24-15(2)16-4-6-17(7-5-16)18-8-10-23-11-9-18/h4-11,15,19-20H,3,12-14H2,1-2H3,(H,27,28)(H2,24,25,29)
InChIKeyYNMHFMODFRHLQV-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.05
Rot. Bonds8

About 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122004710) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122004710
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC(C)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C22H28N4O3/c1-3-26(14-21(27)28)20-12-19(13-20)25-22(29)24-15(2)16-4-6-17(7-5-16)18-8-10-23-11-9-18/h4-11,15,19-20H,3,12-14H2,1-2H3,(H,27,28)(H2,24,25,29)
InChIKeyYNMHFMODFRHLQV-UHFFFAOYSA-N
XLogP3.05
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl-[3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091506
2-[ethyl-[3-[[2-methyl-1-(3-methyl-2-pyridinyl)propyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122002450
2-[ethyl-[3-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005407
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122006792
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122014573
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122010152
1-cyclopropyl-3-(1-pyridin-4-ylethyl)urea
CID 115575131
2-[ethyl-[3-[1-[4-(2-methylimidazol-1-yl)phenyl]ethylamino]cyclobutyl]amino]acetic acid
CID 122042199
2-[ethyl-[3-[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025461
2-[ethyl-[3-[(6-methyl-2-pyridinyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089391

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122004710) is 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC(C)c2ccc(-c3ccncc3)cc2)C1.
What is the InChIKey of 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is YNMHFMODFRHLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-26(14-21(27)28)20-12-19(13-20)25-22(29)24-15(2)16-4-6-17(7-5-16)18-8-10-23-11-9-18/h4-11,15,19-20H,3,12-14H2,1-2H3,(H,27,28)(H2,24,25,29).
What are the key properties of 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[1-(4-pyridin-4-ylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122004710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).