2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

C23H35N3O3 — CID 28959729

IUPAC2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCCCC3)C2)cc1
InChIInChI=1S/C23H35N3O3/c1-24(2)21-8-6-18(7-9-21)23(29)26-15-11-19(16-22(27)28)20(17-26)10-14-25-12-4-3-5-13-25/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyYRSWDJSKRVSDTD-PMACEKPBSA-N
MW401.55 g/mol
LogP3.18
Rot. Bonds7

About 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959729) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959729
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCCCC3)C2)cc1
InChIInChI=1S/C23H35N3O3/c1-24(2)21-8-6-18(7-9-21)23(29)26-15-11-19(16-22(27)28)20(17-26)10-14-25-12-4-3-5-13-25/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,27,28)/t19-,20-/m0/s1
InChIKeyYRSWDJSKRVSDTD-PMACEKPBSA-N
XLogP3.18
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
4-[Acetyl(benzyl)amino]benzoic acid
CID 660409
4-[((3R,4S)-1-Allyl-3-methyl-piperidin-4-yl)-phenyl-amino]-N,N-diethyl-benzamide
CID 9887566
4-[(1-Allyl-3-methyl-piperidin-4-yl)-phenyl-amino]-N,N-diethyl-benzamide
CID 22475272
Tert-butyl 4-(1-(4-acetylphenyl)piperidin-4-yl)piperidine-1-carboxylate
CID 24958871
Tert-butyl 1''-(4-carbamoylphenyl)-4,4''-bipiperidine-1-carboxylate
CID 54584841
N-[4-(Piperidine-1-carbonyl)-phenyl]-succinamic acid
CID 1080151
Ethyl 1-[4-(pentanoylamino)benzoyl]-3-piperidinecarboxylate
CID 2957284
4-(((3S,4R)-1-allyl-3-methylpiperidin-4-yl)(phenyl)amino)-N,N-diethylbenzamide
CID 10431414
4-[(1,3-Dimethyl-piperidin-4-yl)-phenyl-amino]-N,N-diethyl-benzamide
CID 10547763
4-(N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
CID 10571787
4-(N-[(2S,4R,5S)-2,5-dimethyl-1-prop-2-enylpiperidin-4-yl]anilino)-N,N-diethylbenzamide
CID 10693402

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959729) is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCCCC3)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is YRSWDJSKRVSDTD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-24(2)21-8-6-18(7-9-21)23(29)26-15-11-19(16-22(27)28)20(17-26)10-14-25-12-4-3-5-13-25/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,27,28)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 401.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).