1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea

C29H33N3O2 — CID 57238379

IUPAC1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](N(Cc3ccccc3)C(N)=O)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C29H33N3O2/c1-21-15-22(2)17-25(16-21)28(33)31-14-13-26(19-27(31)18-23-9-5-3-6-10-23)32(29(30)34)20-24-11-7-4-8-12-24/h3-12,15-17,26-27H,13-14,18-20H2,1-2H3,(H2,30,34)/t26-,27+/m0/s1
InChIKeyFLSDRAKNIJGJHV-RRPNLBNLSA-N
MW455.60 g/mol
LogP5.10
Rot. Bonds6

About 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea

1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea (PubChem CID 57238379) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea
PubChem CID57238379
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](N(Cc3ccccc3)C(N)=O)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C29H33N3O2/c1-21-15-22(2)17-25(16-21)28(33)31-14-13-26(19-27(31)18-23-9-5-3-6-10-23)32(29(30)34)20-24-11-7-4-8-12-24/h3-12,15-17,26-27H,13-14,18-20H2,1-2H3,(H2,30,34)/t26-,27+/m0/s1
InChIKeyFLSDRAKNIJGJHV-RRPNLBNLSA-N
XLogP5.10
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
1-[2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenylpiperidine-4-carboxylic acid
CID 18319943
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57167688
[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
2-amino-N-[1-[(2S,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]piperidin-4-yl]benzamide
CID 86756202
N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylethyl)acetamide
CID 57094766
[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57161044

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea (CID 57238379) is 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea is Cc1cc(C)cc(C(=O)N2CC[C@H](N(Cc3ccccc3)C(N)=O)C[C@H]2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea?
The InChIKey is FLSDRAKNIJGJHV-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21-15-22(2)17-25(16-21)28(33)31-14-13-26(19-27(31)18-23-9-5-3-6-10-23)32(29(30)34)20-24-11-7-4-8-12-24/h3-12,15-17,26-27H,13-14,18-20H2,1-2H3,(H2,30,34)/t26-,27+/m0/s1.
What are the key properties of 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea?
1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea has a molecular weight of 455.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(2R,4S)-2-benzyl-1-(3,5-dimethylbenzoyl)piperidin-4-yl]urea is sourced from PubChem (CID 57238379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).