1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea

C24H33N3O — CID 53235421

IUPAC1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)N(C)[C@H]1CN(Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C24H33N3O/c1-18(2)21-12-8-9-13-22(21)25-24(28)26(4)23-17-27(15-14-19(23)3)16-20-10-6-5-7-11-20/h5-13,18-19,23H,14-17H2,1-4H3,(H,25,28)/t19-,23+/m1/s1
InChIKeyRRHBGYJLFYIGJI-XXBNENTESA-N
MW379.55 g/mol
LogP5.18
Rot. Bonds5

About 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea

1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea (PubChem CID 53235421) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
PubChem CID53235421
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)N(C)[C@H]1CN(Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C24H33N3O/c1-18(2)21-12-8-9-13-22(21)25-24(28)26(4)23-17-27(15-14-19(23)3)16-20-10-6-5-7-11-20/h5-13,18-19,23H,14-17H2,1-4H3,(H,25,28)/t19-,23+/m1/s1
InChIKeyRRHBGYJLFYIGJI-XXBNENTESA-N
XLogP5.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 71847774
1-(1-benzyl-3-methylpiperidin-4-yl)-1-methyl-3-prop-2-ynylurea
CID 71848262
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea
CID 96542989
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 98773676
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 96533749
3-(4-benzylpiperazin-1-yl)-3-oxo-N-(2-propan-2-ylphenyl)propanamide
CID 108949326
1-[(4-chlorophenyl)methyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43923926
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(methylamino)acetamide
CID 125145982
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate
CID 163197566
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea (CID 53235421) is 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea is CC(C)c1ccccc1NC(=O)N(C)[C@H]1CN(Cc2ccccc2)CC[C@H]1C.
What is the InChIKey of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea?
The InChIKey is RRHBGYJLFYIGJI-XXBNENTESA-N. The full InChI is InChI=1S/C24H33N3O/c1-18(2)21-12-8-9-13-22(21)25-24(28)26(4)23-17-27(15-14-19(23)3)16-20-10-6-5-7-11-20/h5-13,18-19,23H,14-17H2,1-4H3,(H,25,28)/t19-,23+/m1/s1.
What are the key properties of 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea?
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea has a molecular weight of 379.55 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 53235421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).