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

C22H35N3O3 — CID 25312570

IUPAC2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C22H35N3O3/c1-5-24(6-2)13-11-19-16-25(14-12-18(19)15-21(26)27)22(28)17-7-9-20(10-8-17)23(3)4/h7-10,18-19H,5-6,11-16H2,1-4H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyHJRUPUWBAWRYKE-OALUTQOASA-N
MW389.54 g/mol
LogP3.04
Rot. Bonds9

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

2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 25312570) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
PubChem CID25312570
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C22H35N3O3/c1-5-24(6-2)13-11-19-16-25(14-12-18(19)15-21(26)27)22(28)17-7-9-20(10-8-17)23(3)4/h7-10,18-19H,5-6,11-16H2,1-4H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyHJRUPUWBAWRYKE-OALUTQOASA-N
XLogP3.04
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid (CID 25312570) is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is HJRUPUWBAWRYKE-OALUTQOASA-N. The full InChI is InChI=1S/C22H35N3O3/c1-5-24(6-2)13-11-19-16-25(14-12-18(19)15-21(26)27)22(28)17-7-9-20(10-8-17)23(3)4/h7-10,18-19H,5-6,11-16H2,1-4H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 389.54 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).