3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea

C23H33N3O5 — CID 47041591

IUPAC3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(CC2CCCO2)CC2CCCO2)cc1N1CCCCC1=O
InChIInChI=1S/C23H33N3O5/c1-29-21-10-9-17(14-20(21)26-11-3-2-8-22(26)27)24-23(28)25(15-18-6-4-12-30-18)16-19-7-5-13-31-19/h9-10,14,18-19H,2-8,11-13,15-16H2,1H3,(H,24,28)
InChIKeyYBJZQQPXRLLDKZ-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.40
Rot. Bonds7

About 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea

3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea (PubChem CID 47041591) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea
PubChem CID47041591
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(CC2CCCO2)CC2CCCO2)cc1N1CCCCC1=O
InChIInChI=1S/C23H33N3O5/c1-29-21-10-9-17(14-20(21)26-11-3-2-8-22(26)27)24-23(28)25(15-18-6-4-12-30-18)16-19-7-5-13-31-19/h9-10,14,18-19H,2-8,11-13,15-16H2,1H3,(H,24,28)
InChIKeyYBJZQQPXRLLDKZ-UHFFFAOYSA-N
XLogP3.40
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94783824
1-ethyl-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-[[(2S)-oxan-2-yl]methyl]urea
CID 126441863
ethyl N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamate
CID 7687938
2-(3,4-dihydro-2H-chromen-4-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 126786026
3-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076235
4-bromo-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687877
1-methyl-1-[[(2S)-oxolan-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 95597644
3-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]cyclopentane-1-carboxamide
CID 119724562
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-piperidin-4-ylbutanamide
CID 119724590
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 55691831
3-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 119724596
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]piperidine-2-carboxamide
CID 119290026

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea (CID 47041591) is 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea is COc1ccc(NC(=O)N(CC2CCCO2)CC2CCCO2)cc1N1CCCCC1=O.
What is the InChIKey of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea?
The InChIKey is YBJZQQPXRLLDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-29-21-10-9-17(14-20(21)26-11-3-2-8-22(26)27)24-23(28)25(15-18-6-4-12-30-18)16-19-7-5-13-31-19/h9-10,14,18-19H,2-8,11-13,15-16H2,1H3,(H,24,28).
What are the key properties of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea?
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea has a molecular weight of 431.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 47041591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).