1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea

C16H24N4O3 — CID 47085310

IUPAC1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
SMILESCC(C)N1CCCC(CNC(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H24N4O3/c1-12(2)19-8-4-5-13(11-19)10-17-16(21)18-14-6-3-7-15(9-14)20(22)23/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H2,17,18,21)
InChIKeyMJIMMTAVVWYQBC-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.84
Rot. Bonds5

About 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea

1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea (PubChem CID 47085310) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
PubChem CID47085310
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
SMILESCC(C)N1CCCC(CNC(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H24N4O3/c1-12(2)19-8-4-5-13(11-19)10-17-16(21)18-14-6-3-7-15(9-14)20(22)23/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H2,17,18,21)
InChIKeyMJIMMTAVVWYQBC-UHFFFAOYSA-N
XLogP2.84
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
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-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 95150446
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
N-[3-[[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoylamino]methyl]phenyl]acetamide
CID 95598555
1-(4-acetylphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 95200748
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923
1-(2-methoxyphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 94800132
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565
1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
CID 122394482
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea (CID 47085310) is 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea is CC(C)N1CCCC(CNC(=O)Nc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
The InChIKey is MJIMMTAVVWYQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-12(2)19-8-4-5-13(11-19)10-17-16(21)18-14-6-3-7-15(9-14)20(22)23/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea?
1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea has a molecular weight of 320.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea is sourced from PubChem (CID 47085310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).