1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea

C22H33N3O3 — CID 94080028

IUPAC1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1cccc(NC(=O)NCCO[C@H]2CCCC[C@H]2C)c1C(=O)N1CCCC1
InChIInChI=1S/C22H33N3O3/c1-16-8-3-4-11-19(16)28-15-12-23-22(27)24-18-10-7-9-17(2)20(18)21(26)25-13-5-6-14-25/h7,9-10,16,19H,3-6,8,11-15H2,1-2H3,(H2,23,24,27)/t16-,19+/m1/s1
InChIKeyVZCIACGFACLEGY-APWZRJJASA-N
MW387.52 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea

1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 94080028) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID94080028
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1cccc(NC(=O)NCCO[C@H]2CCCC[C@H]2C)c1C(=O)N1CCCC1
InChIInChI=1S/C22H33N3O3/c1-16-8-3-4-11-19(16)28-15-12-23-22(27)24-18-10-7-9-17(2)20(18)21(26)25-13-5-6-14-25/h7,9-10,16,19H,3-6,8,11-15H2,1-2H3,(H2,23,24,27)/t16-,19+/m1/s1
InChIKeyVZCIACGFACLEGY-APWZRJJASA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea
CID 52522274
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea
CID 98723402
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
1-[(2R)-2-hydroxy-2-methylbutyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 95168023
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554864
2-(cyclopropylmethoxy)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 51080949
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 51946446
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119285186

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea (CID 94080028) is 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea is Cc1cccc(NC(=O)NCCO[C@H]2CCCC[C@H]2C)c1C(=O)N1CCCC1.
What is the InChIKey of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is VZCIACGFACLEGY-APWZRJJASA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16-8-3-4-11-19(16)28-15-12-23-22(27)24-18-10-7-9-17(2)20(18)21(26)25-13-5-6-14-25/h7,9-10,16,19H,3-6,8,11-15H2,1-2H3,(H2,23,24,27)/t16-,19+/m1/s1.
What are the key properties of 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea?
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 387.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 94080028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).