1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea

C21H33N3O5 — CID 108564112

IUPAC1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea
SMILESCCOc1cc(C(=O)N2CCC(NC(=O)N(C)C)CC2)cc(OCC)c1OCC
InChIInChI=1S/C21H33N3O5/c1-6-27-17-13-15(14-18(28-7-2)19(17)29-8-3)20(25)24-11-9-16(10-12-24)22-21(26)23(4)5/h13-14,16H,6-12H2,1-5H3,(H,22,26)
InChIKeyYHGVXLIEZDNEEM-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.76
Rot. Bonds8

About 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea

1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea (PubChem CID 108564112) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea
PubChem CID108564112
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea
SMILESCCOc1cc(C(=O)N2CCC(NC(=O)N(C)C)CC2)cc(OCC)c1OCC
InChIInChI=1S/C21H33N3O5/c1-6-27-17-13-15(14-18(28-7-2)19(17)29-8-3)20(25)24-11-9-16(10-12-24)22-21(26)23(4)5/h13-14,16H,6-12H2,1-5H3,(H,22,26)
InChIKeyYHGVXLIEZDNEEM-UHFFFAOYSA-N
XLogP2.76
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]carbamate
CID 108564110
2,2-dichloro-N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]acetamide
CID 108564107
2,2,2-trifluoro-N-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]acetamide
CID 108548679
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
CID 119543739
3,4,5-triethoxy-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]benzamide
CID 108550660
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
3-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]-1,1-dimethylurea
CID 108566557
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea (CID 108564112) is 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea is CCOc1cc(C(=O)N2CCC(NC(=O)N(C)C)CC2)cc(OCC)c1OCC.
What is the InChIKey of 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea?
The InChIKey is YHGVXLIEZDNEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-6-27-17-13-15(14-18(28-7-2)19(17)29-8-3)20(25)24-11-9-16(10-12-24)22-21(26)23(4)5/h13-14,16H,6-12H2,1-5H3,(H,22,26).
What are the key properties of 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea?
1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea has a molecular weight of 407.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[1-(3,4,5-triethoxybenzoyl)piperidin-4-yl]urea is sourced from PubChem (CID 108564112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).