N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide

C24H33N3O4 — CID 7496210

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C24H33N3O4/c1-26(2)19-10-8-17(9-11-19)20(27-12-6-7-13-27)16-25-24(28)18-14-21(29-3)23(31-5)22(15-18)30-4/h8-11,14-15,20H,6-7,12-13,16H2,1-5H3,(H,25,28)/t20-/m1/s1
InChIKeyXPNGTGBLPMXSOY-HXUWFJFHSA-N
MW427.55 g/mol
LogP3.35
Rot. Bonds9

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide (PubChem CID 7496210) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide
PubChem CID7496210
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C24H33N3O4/c1-26(2)19-10-8-17(9-11-19)20(27-12-6-7-13-27)16-25-24(28)18-14-21(29-3)23(31-5)22(15-18)30-4/h8-11,14-15,20H,6-7,12-13,16H2,1-5H3,(H,25,28)/t20-/m1/s1
InChIKeyXPNGTGBLPMXSOY-HXUWFJFHSA-N
XLogP3.35
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
3,4,5-trimethoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35341953
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
CID 7496411
3,4,5-trimethoxy-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 7384661
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 7496561
3-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 2997566
3,4,5-trimethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17014085
3,4,5-trimethoxy-N-(2-piperidin-1-ylpropyl)benzamide
CID 112502315
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
CID 112506893
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide (CID 7496210) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is XPNGTGBLPMXSOY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-26(2)19-10-8-17(9-11-19)20(27-12-6-7-13-27)16-25-24(28)18-14-21(29-3)23(31-5)22(15-18)30-4/h8-11,14-15,20H,6-7,12-13,16H2,1-5H3,(H,25,28)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 427.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 7496210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).