1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea

C22H35N3O6 — CID 56566060

IUPAC1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CC(O)COCCOC(C)C)cc1N1CCCCC1=O
InChIInChI=1S/C22H35N3O6/c1-16(2)31-12-11-30-15-18(26)14-24(3)22(28)23-17-8-9-20(29-4)19(13-17)25-10-6-5-7-21(25)27/h8-9,13,16,18,26H,5-7,10-12,14-15H2,1-4H3,(H,23,28)
InChIKeyOSAMYNFQYVAONU-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.48
Rot. Bonds11

About 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea

1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea (PubChem CID 56566060) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea
PubChem CID56566060
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Name1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)CC(O)COCCOC(C)C)cc1N1CCCCC1=O
InChIInChI=1S/C22H35N3O6/c1-16(2)31-12-11-30-15-18(26)14-24(3)22(28)23-17-8-9-20(29-4)19(13-17)25-10-6-5-7-21(25)27/h8-9,13,16,18,26H,5-7,10-12,14-15H2,1-4H3,(H,23,28)
InChIKeyOSAMYNFQYVAONU-UHFFFAOYSA-N
XLogP2.48
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076235
3-amino-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 119724596
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dipropoxybenzamide
CID 55657151
4-bromo-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687877
ethyl N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamate
CID 7687938
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 55691831
2-amino-3-methoxy-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]propanamide;hydrochloride
CID 120985846
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-piperidin-4-ylbutanamide
CID 119724590
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55838376
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea
CID 47041591
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-phenylthiourea
CID 55685050
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-(4-methoxyphenyl)thiourea
CID 43076215

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea?
The IUPAC name of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea (CID 56566060) is 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea?
The canonical SMILES for 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea is COc1ccc(NC(=O)N(C)CC(O)COCCOC(C)C)cc1N1CCCCC1=O.
What is the InChIKey of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea?
The InChIKey is OSAMYNFQYVAONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-16(2)31-12-11-30-15-18(26)14-24(3)22(28)23-17-8-9-20(29-4)19(13-17)25-10-6-5-7-21(25)27/h8-9,13,16,18,26H,5-7,10-12,14-15H2,1-4H3,(H,23,28).
What are the key properties of 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea?
1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea has a molecular weight of 437.54 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1-methylurea is sourced from PubChem (CID 56566060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).