2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C18H26ClN3O5 — CID 122077416

IUPAC2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(OCCOC)c(Cl)c2)C1
InChIInChI=1S/C18H26ClN3O5/c1-3-22(11-17(23)24)14-8-13(9-14)21-18(25)20-12-4-5-16(15(19)10-12)27-7-6-26-2/h4-5,10,13-14H,3,6-9,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyIHTREJRCQKAYGI-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.42
Rot. Bonds10

About 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122077416) has the molecular formula C18H26ClN3O5 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122077416
Molecular FormulaC18H26ClN3O5
Molecular Weight399.88 g/mol
Exact Mass399.16
IUPAC Name2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(OCCOC)c(Cl)c2)C1
InChIInChI=1S/C18H26ClN3O5/c1-3-22(11-17(23)24)14-8-13(9-14)21-18(25)20-12-4-5-16(15(19)10-12)27-7-6-26-2/h4-5,10,13-14H,3,6-9,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyIHTREJRCQKAYGI-UHFFFAOYSA-N
XLogP2.42
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.42
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-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[(3-methoxy-4-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092361
2-[ethyl-[3-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122090122
4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077420
2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076815
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[cyclopropylmethyl-[3-[(3,4-dimethoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073765
2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122094518
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[ethyl-[3-[(2-methoxycarbonyl-1-benzofuran-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076318
2-[[3-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075351
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122077416) is 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(OCCOC)c(Cl)c2)C1.
What is the InChIKey of 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is IHTREJRCQKAYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O5/c1-3-22(11-17(23)24)14-8-13(9-14)21-18(25)20-12-4-5-16(15(19)10-12)27-7-6-26-2/h4-5,10,13-14H,3,6-9,11H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 399.88 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122077416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).