1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea

C24H37N3O5 — CID 52522274

IUPAC1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea
SMILESCOc1cc(NC(=O)NCCO[C@H]2CCCC[C@@H]2C)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C24H37N3O5/c1-17-9-5-6-10-20(17)32-14-11-25-24(29)26-19-16-22(31-3)21(30-2)15-18(19)23(28)27-12-7-4-8-13-27/h15-17,20H,4-14H2,1-3H3,(H2,25,26,29)/t17-,20-/m0/s1
InChIKeyOQTCRJZXQTYBEZ-PXNSSMCTSA-N
MW447.58 g/mol
LogP4.05
Rot. Bonds8

About 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea

1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea (PubChem CID 52522274) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea.

Molecular Properties

Compound Name1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea
PubChem CID52522274
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea
SMILESCOc1cc(NC(=O)NCCO[C@H]2CCCC[C@@H]2C)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C24H37N3O5/c1-17-9-5-6-10-20(17)32-14-11-25-24(29)26-19-16-22(31-3)21(30-2)15-18(19)23(28)27-12-7-4-8-13-27/h15-17,20H,4-14H2,1-3H3,(H2,25,26,29)/t17-,20-/m0/s1
InChIKeyOQTCRJZXQTYBEZ-PXNSSMCTSA-N
XLogP4.05
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 94080026
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 94080028
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
2-(cyclopropylmethylamino)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119711968
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119711915
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
2-butoxy-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]propanamide
CID 48658025
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide
CID 96555189
(2S)-2-amino-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119283072
2-(2-methoxyphenyl)-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]acetamide
CID 51948594

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea?
The IUPAC name of 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea (CID 52522274) is 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea.
What is the SMILES notation for 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea?
The canonical SMILES for 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea is COc1cc(NC(=O)NCCO[C@H]2CCCC[C@@H]2C)c(C(=O)N2CCCCC2)cc1OC.
What is the InChIKey of 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea?
The InChIKey is OQTCRJZXQTYBEZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-17-9-5-6-10-20(17)32-14-11-25-24(29)26-19-16-22(31-3)21(30-2)15-18(19)23(28)27-12-7-4-8-13-27/h15-17,20H,4-14H2,1-3H3,(H2,25,26,29)/t17-,20-/m0/s1.
What are the key properties of 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea?
1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea has a molecular weight of 447.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea is sourced from PubChem (CID 52522274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).