N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

C22H27N3O3 — CID 7496489

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCCC2)cc1
InChIInChI=1S/C22H27N3O3/c1-24(2)18-8-5-16(6-9-18)19(25-11-3-4-12-25)14-23-22(26)17-7-10-20-21(13-17)28-15-27-20/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFIHJWTAPVRWKJA-IBGZPJMESA-N
MW381.48 g/mol
LogP3.05
Rot. Bonds6

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7496489) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID7496489
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCCC2)cc1
InChIInChI=1S/C22H27N3O3/c1-24(2)18-8-5-16(6-9-18)19(25-11-3-4-12-25)14-23-22(26)17-7-10-20-21(13-17)28-15-27-20/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFIHJWTAPVRWKJA-IBGZPJMESA-N
XLogP3.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27420367
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 16802050
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
CID 112506893
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 30530200
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 4780259
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
CID 7496411
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide
CID 7496210

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 7496489) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FIHJWTAPVRWKJA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24(2)18-8-5-16(6-9-18)19(25-11-3-4-12-25)14-23-22(26)17-7-10-20-21(13-17)28-15-27-20/h5-10,13,19H,3-4,11-12,14-15H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7496489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).