2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride

C17H29ClN4O3 — CID 121452447

IUPAC2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride
SMILESCCN(CC)C1CCN(C(=O)CCc2nccn2CC(=O)O)CC1.Cl
InChIInChI=1S/C17H28N4O3.ClH/c1-3-19(4-2)14-7-10-20(11-8-14)16(22)6-5-15-18-9-12-21(15)13-17(23)24;/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,23,24);1H
InChIKeyIGESTXDLJJWDQB-UHFFFAOYSA-N
MW372.90 g/mol
LogP1.65
Rot. Bonds8

About 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride

2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride (PubChem CID 121452447) has the molecular formula C17H29ClN4O3 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride
PubChem CID121452447
Molecular FormulaC17H29ClN4O3
Molecular Weight372.90 g/mol
Exact Mass372.19
IUPAC Name2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride
SMILESCCN(CC)C1CCN(C(=O)CCc2nccn2CC(=O)O)CC1.Cl
InChIInChI=1S/C17H28N4O3.ClH/c1-3-19(4-2)14-7-10-20(11-8-14)16(22)6-5-15-18-9-12-21(15)13-17(23)24;/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,23,24);1H
InChIKeyIGESTXDLJJWDQB-UHFFFAOYSA-N
XLogP1.65
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-butylimidazol-2-yl)-1-[4-(diethylamino)piperidin-1-yl]propan-1-one
CID 139544025
2-[2-[3-[(3R)-3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride
CID 121452454
1-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]-3-methylpentan-2-one
CID 155065962
3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride
CID 121452438
butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 121452464
3-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid
CID 121452441
[2-(dimethylamino)-2-oxoethyl] 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 121452432
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid
CID 172727257
3-[1-(2-aminoethyl)imidazol-2-yl]-1-(4-hydrazinylpiperidin-1-yl)propan-1-one
CID 122448182
hexyl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 134205501
3-amino-1-[4-(diethylamino)piperidin-1-yl]propan-1-one
CID 60952932
1-[3-(dimethylamino)azetidin-1-yl]-3-[1-(2-ethoxyethyl)imidazol-2-yl]propan-1-one
CID 134220583

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride (CID 121452447) is 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride is CCN(CC)C1CCN(C(=O)CCc2nccn2CC(=O)O)CC1.Cl.
What is the InChIKey of 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride?
The InChIKey is IGESTXDLJJWDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.ClH/c1-3-19(4-2)14-7-10-20(11-8-14)16(22)6-5-15-18-9-12-21(15)13-17(23)24;/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride?
2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 121452447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).