1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea

C21H26N4O3 — CID 96533749

IUPAC1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O3/c1-16-14-24(15-17-6-4-3-5-7-17)13-12-20(16)23(2)21(26)22-18-8-10-19(11-9-18)25(27)28/h3-11,16,20H,12-15H2,1-2H3,(H,22,26)/t16-,20-/m0/s1
InChIKeyUSQDQEIRSRCUKV-JXFKEZNVSA-N
MW382.46 g/mol
LogP3.97
Rot. Bonds5

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

1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 96533749) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
PubChem CID96533749
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
SMILESC[C@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O3/c1-16-14-24(15-17-6-4-3-5-7-17)13-12-20(16)23(2)21(26)22-18-8-10-19(11-9-18)25(27)28/h3-11,16,20H,12-15H2,1-2H3,(H,22,26)/t16-,20-/m0/s1
InChIKeyUSQDQEIRSRCUKV-JXFKEZNVSA-N
XLogP3.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(methylamino)acetamide
CID 125145982
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 96533752
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-ethoxy-N-methylacetamide
CID 124730164
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 71847774
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 43596808
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-methyl-3-(2-propan-2-ylphenyl)urea
CID 53235421
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea (CID 96533749) is 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea is C[C@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is USQDQEIRSRCUKV-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-16-14-24(15-17-6-4-3-5-7-17)13-12-20(16)23(2)21(26)22-18-8-10-19(11-9-18)25(27)28/h3-11,16,20H,12-15H2,1-2H3,(H,22,26)/t16-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea?
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 382.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 96533749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).