4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

C24H31ClN4O2 — CID 58867845

IUPAC4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)N3CCC(Oc4ccccc4Cl)CC3)cc2)C1
InChIInChI=1S/C24H31ClN4O2/c1-27(2)20-11-14-29(17-20)19-9-7-18(8-10-19)26-24(30)28-15-12-21(13-16-28)31-23-6-4-3-5-22(23)25/h3-10,20-21H,11-17H2,1-2H3,(H,26,30)
InChIKeyPYUNOJCCYRCANG-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.56
Rot. Bonds5

About 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide

4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (PubChem CID 58867845) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
PubChem CID58867845
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)N3CCC(Oc4ccccc4Cl)CC3)cc2)C1
InChIInChI=1S/C24H31ClN4O2/c1-27(2)20-11-14-29(17-20)19-9-7-18(8-10-19)26-24(30)28-15-12-21(13-16-28)31-23-6-4-3-5-22(23)25/h3-10,20-21H,11-17H2,1-2H3,(H,26,30)
InChIKeyPYUNOJCCYRCANG-UHFFFAOYSA-N
XLogP4.56
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
CID 58867051
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58867740
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
N-(3-carbamoylphenyl)-4-(2-chlorophenoxy)piperidine-1-carboxamide
CID 44577727
4-(2-chlorophenoxy)-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 24905400
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867411
4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
CID 58866718

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide (CID 58867845) is 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is CN(C)C1CCN(c2ccc(NC(=O)N3CCC(Oc4ccccc4Cl)CC3)cc2)C1.
What is the InChIKey of 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
The InChIKey is PYUNOJCCYRCANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-27(2)20-11-14-29(17-20)19-9-7-18(8-10-19)26-24(30)28-15-12-21(13-16-28)31-23-6-4-3-5-22(23)25/h3-10,20-21H,11-17H2,1-2H3,(H,26,30).
What are the key properties of 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide?
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide has a molecular weight of 442.99 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 58867845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).