1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide

C24H31ClN2O3 — CID 55372770

IUPAC1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31ClN2O3/c25-19-3-5-20(6-4-19)30-9-7-26-22(28)21-2-1-8-27(21)23(29)24-13-16-10-17(14-24)12-18(11-16)15-24/h3-6,16-18,21H,1-2,7-15H2,(H,26,28)
InChIKeyWALKXAZQVPZUJS-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.04
Rot. Bonds6

About 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide

1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide (PubChem CID 55372770) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide
PubChem CID55372770
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31ClN2O3/c25-19-3-5-20(6-4-19)30-9-7-26-22(28)21-2-1-8-27(21)23(29)24-13-16-10-17(14-24)12-18(11-16)15-24/h3-6,16-18,21H,1-2,7-15H2,(H,26,28)
InChIKeyWALKXAZQVPZUJS-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
(2S)-2-N-[2-(4-chlorophenoxy)ethyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 28946991
1-(adamantane-1-carbonyl)-N'-[2-(4-ethoxyphenoxy)propanoyl]pyrrolidine-2-carbohydrazide
CID 55343904
1-(adamantane-1-carbonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119508361
1-(2,5-dichlorobenzoyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55607440
1-(2,5-dichlorobenzoyl)-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55605567
1-(adamantane-1-carbonyl)-N-[3-(cyclopentylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 60569039
1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 55328544
(2S)-1-(adamantane-1-carbonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 33106317
1-(adamantane-1-carbonyl)-N-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 119513584
1-(adamantane-1-carbonyl)-N-(2-pyrrolidin-3-ylethyl)pyrrolidine-2-carboxamide
CID 119537044
1-(adamantane-1-carbonyl)-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 55600339

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide (CID 55372770) is 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide is O=C(NCCOc1ccc(Cl)cc1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WALKXAZQVPZUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c25-19-3-5-20(6-4-19)30-9-7-26-22(28)21-2-1-8-27(21)23(29)24-13-16-10-17(14-24)12-18(11-16)15-24/h3-6,16-18,21H,1-2,7-15H2,(H,26,28).
What are the key properties of 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide?
1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55372770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).