1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea

C24H31N3O2 — CID 110304367

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC(C)(C)c1ccc(CCNC(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)20-11-9-18(10-12-20)13-14-25-23(29)26-21-8-6-7-19(17-21)22(28)27-15-4-5-16-27/h6-12,17H,4-5,13-16H2,1-3H3,(H2,25,26,29)
InChIKeyDJYPWMWDQBMEOK-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.58
Rot. Bonds5

About 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea

1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 110304367) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID110304367
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC(C)(C)c1ccc(CCNC(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)20-11-9-18(10-12-20)13-14-25-23(29)26-21-8-6-7-19(17-21)22(28)27-15-4-5-16-27/h6-12,17H,4-5,13-16H2,1-3H3,(H2,25,26,29)
InChIKeyDJYPWMWDQBMEOK-UHFFFAOYSA-N
XLogP4.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methyl-2-phenylpropyl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86988430
3-[[3-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 122077035
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
1-(3-cyclohexyloxypropyl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697566
1-(2-methoxyethyl)-3-[3-(thiomorpholine-4-carbonyl)phenyl]urea
CID 49284029
3-(azepane-1-carbonyl)-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 109055683
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
N-ethyl-4-[[3-(pyrrolidine-1-carbonyl)phenyl]methylcarbamoylamino]benzamide
CID 55804667
N-ethyl-4-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54839148

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 110304367) is 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea is CC(C)(C)c1ccc(CCNC(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is DJYPWMWDQBMEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,3)20-11-9-18(10-12-20)13-14-25-23(29)26-21-8-6-7-19(17-21)22(28)27-15-4-5-16-27/h6-12,17H,4-5,13-16H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea?
1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 393.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 110304367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).