1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea

C26H35N3O2 — CID 56515328

IUPAC1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
SMILESCc1ccc(CCC2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-21-8-10-22(11-9-21)12-13-23-15-18-29(19-16-23)25(30)14-17-27-26(31)28(2)20-24-6-4-3-5-7-24/h3-11,23H,12-20H2,1-2H3,(H,27,31)
InChIKeyLNAMCWNXWAHNJA-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.40
Rot. Bonds8

About 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea

1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea (PubChem CID 56515328) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
PubChem CID56515328
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
SMILESCc1ccc(CCC2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-21-8-10-22(11-9-21)12-13-23-15-18-29(19-16-23)25(30)14-17-27-26(31)28(2)20-24-6-4-3-5-7-24/h3-11,23H,12-20H2,1-2H3,(H,27,31)
InChIKeyLNAMCWNXWAHNJA-UHFFFAOYSA-N
XLogP4.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
CID 56540351
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
3-[[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]amino]propanoic acid
CID 122019443
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118385
N-[3-oxo-3-[4-(2-phenylethyl)piperidin-1-yl]propyl]adamantane-1-carboxamide
CID 37033363
1-benzyl-1-methyl-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874551
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
CID 56505477
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea?
The IUPAC name of 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea (CID 56515328) is 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea?
The canonical SMILES for 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea is Cc1ccc(CCC2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea?
The InChIKey is LNAMCWNXWAHNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-21-8-10-22(11-9-21)12-13-23-15-18-29(19-16-23)25(30)14-17-27-26(31)28(2)20-24-6-4-3-5-7-24/h3-11,23H,12-20H2,1-2H3,(H,27,31).
What are the key properties of 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea?
1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea has a molecular weight of 421.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 56515328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).