1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C19H28N2O5 — CID 122102018

IUPAC1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1ccc(OC)cc1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C19H28N2O5/c1-4-5-8-26-17-7-6-15(25-3)10-16(17)20-19(24)21-11-13(2)9-14(12-21)18(22)23/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyAISTVSHQHAMLHH-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.45
Rot. Bonds7

About 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102018) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102018
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1ccc(OC)cc1NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C19H28N2O5/c1-4-5-8-26-17-7-6-15(25-3)10-16(17)20-19(24)21-11-13(2)9-14(12-21)18(22)23/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyAISTVSHQHAMLHH-UHFFFAOYSA-N
XLogP3.45
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chloro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102124
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573
1-[(2,5-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122072
1-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122341
1-(2,5-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119203
1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
(2S,4S)-N-(2-butoxy-5-methoxyphenyl)-2-methylpiperidine-4-carboxamide
CID 120621294
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
N-(2-butoxy-5-methoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46441561
1-[[4-(3-amino-3-oxopropoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102372

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102018) is 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CCCCOc1ccc(OC)cc1NC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is AISTVSHQHAMLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-4-5-8-26-17-7-6-15(25-3)10-16(17)20-19(24)21-11-13(2)9-14(12-21)18(22)23/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).