1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea

C19H29N3O2 — CID 97072666

IUPAC1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea
SMILESCC(=O)N1CC[C@H](NC(=O)N[C@@H](CC(C)C)c2ccccc2C)C1
InChIInChI=1S/C19H29N3O2/c1-13(2)11-18(17-8-6-5-7-14(17)3)21-19(24)20-16-9-10-22(12-16)15(4)23/h5-8,13,16,18H,9-12H2,1-4H3,(H2,20,21,24)/t16-,18-/m0/s1
InChIKeySTIHRIQLBQGWDT-WMZOPIPTSA-N
MW331.46 g/mol
LogP3.00
Rot. Bonds5

About 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea

1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea (PubChem CID 97072666) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea
PubChem CID97072666
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea
SMILESCC(=O)N1CC[C@H](NC(=O)N[C@@H](CC(C)C)c2ccccc2C)C1
InChIInChI=1S/C19H29N3O2/c1-13(2)11-18(17-8-6-5-7-14(17)3)21-19(24)20-16-9-10-22(12-16)15(4)23/h5-8,13,16,18H,9-12H2,1-4H3,(H2,20,21,24)/t16-,18-/m0/s1
InChIKeySTIHRIQLBQGWDT-WMZOPIPTSA-N
XLogP3.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea with MolForge

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Related Compounds

1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
CID 122001930
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 119323124
2-methyl-3-(methylamino)-N-[3-methyl-1-(2-methylphenyl)butyl]propanamide
CID 119782823
1-(1-benzoylpyrrolidin-3-yl)-3-propan-2-ylurea
CID 53016498
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 39966068
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-3-carboxamide;hydrochloride
CID 119323136
2-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119184887
2-amino-N-[3-methyl-1-(2-methylphenyl)butyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120793021
(2R)-2-[[(3S,4S)-1-acetyl-3-methylpiperidin-4-yl]amino]-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 98890548
(2R)-2-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylphenyl)acetamide
CID 97278730
1-(1-acetylpiperidin-4-yl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 154739654
4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide
CID 97330041

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea?
The IUPAC name of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea (CID 97072666) is 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea.
What is the SMILES notation for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea?
The canonical SMILES for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea is CC(=O)N1CC[C@H](NC(=O)N[C@@H](CC(C)C)c2ccccc2C)C1.
What is the InChIKey of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea?
The InChIKey is STIHRIQLBQGWDT-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)11-18(17-8-6-5-7-14(17)3)21-19(24)20-16-9-10-22(12-16)15(4)23/h5-8,13,16,18H,9-12H2,1-4H3,(H2,20,21,24)/t16-,18-/m0/s1.
What are the key properties of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea?
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea has a molecular weight of 331.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea is sourced from PubChem (CID 97072666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).