1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea

C24H31N5O2 — CID 96533752

IUPAC1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)C(=O)Nc1cccc(N2CCNC2=O)c1
InChIInChI=1S/C24H31N5O2/c1-18-16-28(17-19-7-4-3-5-8-19)13-11-22(18)27(2)24(31)26-20-9-6-10-21(15-20)29-14-12-25-23(29)30/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,25,30)(H,26,31)/t18-,22-/m0/s1
InChIKeySIXCHSTYCOPRDB-AVRDEDQJSA-N
MW421.55 g/mol
LogP3.59
Rot. Bonds5

About 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea

1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea (PubChem CID 96533752) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
PubChem CID96533752
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)C(=O)Nc1cccc(N2CCNC2=O)c1
InChIInChI=1S/C24H31N5O2/c1-18-16-28(17-19-7-4-3-5-8-19)13-11-22(18)27(2)24(31)26-20-9-6-10-21(15-20)29-14-12-25-23(29)30/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,25,30)(H,26,31)/t18-,22-/m0/s1
InChIKeySIXCHSTYCOPRDB-AVRDEDQJSA-N
XLogP3.59
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 95784312
1-benzyl-N-[3-(2-oxoimidazolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 47069261
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 96533749
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 98773676
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
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(methylamino)acetamide
CID 125145982
N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 47210940
1-(2-methoxyethyl)-3-[3-(2-oxoimidazolidin-1-yl)phenyl]-1-(3-phenylpropyl)urea
CID 86861225
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 71847774
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(2-oxopiperazin-1-yl)acetamide
CID 125146001

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea?
The IUPAC name of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea (CID 96533752) is 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea is C[C@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)C(=O)Nc1cccc(N2CCNC2=O)c1.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea?
The InChIKey is SIXCHSTYCOPRDB-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-18-16-28(17-19-7-4-3-5-8-19)13-11-22(18)27(2)24(31)26-20-9-6-10-21(15-20)29-14-12-25-23(29)30/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,25,30)(H,26,31)/t18-,22-/m0/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea?
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea has a molecular weight of 421.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea is sourced from PubChem (CID 96533752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).