4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid

C17H25ClN2O5 — CID 122078222

IUPAC4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCCOCCOc1c(Cl)cccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H25ClN2O5/c1-4-24-10-11-25-15-12(18)6-5-7-13(15)19-16(23)20-17(2,3)9-8-14(21)22/h5-7H,4,8-11H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyQKKRWJQPWWUUGS-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.52
Rot. Bonds10

About 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122078222) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122078222
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCCOCCOc1c(Cl)cccc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C17H25ClN2O5/c1-4-24-10-11-25-15-12(18)6-5-7-13(15)19-16(23)20-17(2,3)9-8-14(21)22/h5-7H,4,8-11H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyQKKRWJQPWWUUGS-UHFFFAOYSA-N
XLogP3.52
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302410
(2S)-2-amino-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]propanamide;hydrochloride
CID 119302408
3-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1,1-diethylurea
CID 56821996
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[1-(4-chlorophenyl)ethyl]urea
CID 60600676
4-[(2-butoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122077360
2-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975465
1-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60600233
2-(4-aminophenyl)-N-[3-chloro-2-(2-ethoxyethoxy)phenyl]acetamide
CID 119747202
N-[3-chloro-2-(2-ethoxyethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119747231
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 86863737
N-(2,3-dichlorophenyl)-2-[4-(2-ethoxyethoxy)phenoxy]acetamide
CID 4732993

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122078222) is 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid is CCOCCOc1c(Cl)cccc1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is QKKRWJQPWWUUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O5/c1-4-24-10-11-25-15-12(18)6-5-7-13(15)19-16(23)20-17(2,3)9-8-14(21)22/h5-7H,4,8-11H2,1-3H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 372.85 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-2-(2-ethoxyethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122078222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).