N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide

C25H37N3O — CID 7496559

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCC2)cc1
InChIInChI=1S/C25H37N3O/c1-27(2)22-7-5-21(6-8-22)23(28-9-3-4-10-28)17-26-24(29)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,23H,3-4,9-17H2,1-2H3,(H,26,29)/t18?,19?,20?,23-,25?/m0/s1
InChIKeyRCTDCXUVCRAPQL-SBTPEUDISA-N
MW395.59 g/mol
LogP4.22
Rot. Bonds6

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide (PubChem CID 7496559) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
PubChem CID7496559
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCC2)cc1
InChIInChI=1S/C25H37N3O/c1-27(2)22-7-5-21(6-8-22)23(28-9-3-4-10-28)17-26-24(29)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,23H,3-4,9-17H2,1-2H3,(H,26,29)/t18?,19?,20?,23-,25?/m0/s1
InChIKeyRCTDCXUVCRAPQL-SBTPEUDISA-N
XLogP4.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]adamantane-1-carboxamide
CID 43956169
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 43842812
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide
CID 35126632
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclopentanecarboxamide
CID 7496289
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]cyclohexanecarboxamide
CID 43956108
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide
CID 17014187
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
CID 17012416
N-[3-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 35047582
ethyl N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]carbamate
CID 43956135
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 40752691
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxyacetamide
CID 7496422
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,3-dimethylbutanamide
CID 7496200

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide (CID 7496559) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide is CN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide?
The InChIKey is RCTDCXUVCRAPQL-SBTPEUDISA-N. The full InChI is InChI=1S/C25H37N3O/c1-27(2)22-7-5-21(6-8-22)23(28-9-3-4-10-28)17-26-24(29)25-14-18-11-19(15-25)13-20(12-18)16-25/h5-8,18-20,23H,3-4,9-17H2,1-2H3,(H,26,29)/t18?,19?,20?,23-,25?/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide has a molecular weight of 395.59 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide is sourced from PubChem (CID 7496559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).