2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid

C19H29N3O5 — CID 122076815

IUPAC2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(OCCOC)cc2C)C1
InChIInChI=1S/C19H29N3O5/c1-4-22(12-18(23)24)15-10-14(11-15)20-19(25)21-17-6-5-16(9-13(17)2)27-8-7-26-3/h5-6,9,14-15H,4,7-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,25)
InChIKeyCDFZEDXXWUFDQJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.08
Rot. Bonds10

About 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122076815) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122076815
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(OCCOC)cc2C)C1
InChIInChI=1S/C19H29N3O5/c1-4-22(12-18(23)24)15-10-14(11-15)20-19(25)21-17-6-5-16(9-13(17)2)27-8-7-26-3/h5-6,9,14-15H,4,7-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,25)
InChIKeyCDFZEDXXWUFDQJ-UHFFFAOYSA-N
XLogP2.08
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[(4-methyl-2-propoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076851
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089238
2-[[3-[(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122090721
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[[3-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122016450
2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122095054
2-[[3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122085730
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[ethyl-[3-[[3-(3-methoxyphenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122016705

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122076815) is 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(OCCOC)cc2C)C1.
What is the InChIKey of 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is CDFZEDXXWUFDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-4-22(12-18(23)24)15-10-14(11-15)20-19(25)21-17-6-5-16(9-13(17)2)27-8-7-26-3/h5-6,9,14-15H,4,7-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 2.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122076815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).