butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride

C19H33ClN4O3 — CID 121452464

IUPACbutyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
SMILESCCCCOC(=O)Cn1ccnc1CCC(=O)N1CCC(N(C)C)CC1.Cl
InChIInChI=1S/C19H32N4O3.ClH/c1-4-5-14-26-19(25)15-23-13-10-20-17(23)6-7-18(24)22-11-8-16(9-12-22)21(2)3;/h10,13,16H,4-9,11-12,14-15H2,1-3H3;1H
InChIKeyOJKRQBKTOSOGPS-UHFFFAOYSA-N
MW400.95 g/mol
LogP2.13
Rot. Bonds9

About butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride

butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride (PubChem CID 121452464) has the molecular formula C19H33ClN4O3 and a molecular weight of 400.95 g/mol. Its IUPAC name is butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
PubChem CID121452464
Molecular FormulaC19H33ClN4O3
Molecular Weight400.95 g/mol
Exact Mass400.22
IUPAC Namebutyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
SMILESCCCCOC(=O)Cn1ccnc1CCC(=O)N1CCC(N(C)C)CC1.Cl
InChIInChI=1S/C19H32N4O3.ClH/c1-4-5-14-26-19(25)15-23-13-10-20-17(23)6-7-18(24)22-11-8-16(9-12-22)21(2)3;/h10,13,16H,4-9,11-12,14-15H2,1-3H3;1H
InChIKeyOJKRQBKTOSOGPS-UHFFFAOYSA-N
XLogP2.13
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 121452432
hexyl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 134205501
1-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]-3-methylpentan-2-one
CID 155065962
2-[2-[3-[4-(diethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride
CID 121452447
3-(1-butylimidazol-2-yl)-1-[4-(diethylamino)piperidin-1-yl]propan-1-one
CID 139544025
butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate
CID 62223337
2-[2-[3-[(3R)-3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetic acid;hydrochloride
CID 121452454
3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride
CID 121452438
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid
CID 172727257
3-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid
CID 121452441
1-[3-(dimethylamino)azetidin-1-yl]-3-[1-(2-ethoxyethyl)imidazol-2-yl]propan-1-one
CID 134220583
heptan-2-yl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate
CID 134427995

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride?
The IUPAC name of butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride (CID 121452464) is butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride?
The canonical SMILES for butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride is CCCCOC(=O)Cn1ccnc1CCC(=O)N1CCC(N(C)C)CC1.Cl.
What is the InChIKey of butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride?
The InChIKey is OJKRQBKTOSOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3.ClH/c1-4-5-14-26-19(25)15-23-13-10-20-17(23)6-7-18(24)22-11-8-16(9-12-22)21(2)3;/h10,13,16H,4-9,11-12,14-15H2,1-3H3;1H.
What are the key properties of butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride?
butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 121452464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).