1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea

C19H28N4O3 — CID 47070677

IUPAC1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCCCC1)NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O3/c24-19(20-16-7-2-1-3-8-16)21-17-10-12-22(13-11-17)14-15-6-4-5-9-18(15)23(25)26/h4-6,9,16-17H,1-3,7-8,10-14H2,(H2,20,21,24)
InChIKeyQZVJOEBJDUFJJY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.19
Rot. Bonds5

About 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea

1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea (PubChem CID 47070677) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
PubChem CID47070677
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCCCC1)NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O3/c24-19(20-16-7-2-1-3-8-16)21-17-10-12-22(13-11-17)14-15-6-4-5-9-18(15)23(25)26/h4-6,9,16-17H,1-3,7-8,10-14H2,(H2,20,21,24)
InChIKeyQZVJOEBJDUFJJY-UHFFFAOYSA-N
XLogP3.19
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.19
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-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
N-cyclopropyl-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]propanamide
CID 43043050
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
1-cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea (CID 47070677) is 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea is O=C(NC1CCCCC1)NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea?
The InChIKey is QZVJOEBJDUFJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c24-19(20-16-7-2-1-3-8-16)21-17-10-12-22(13-11-17)14-15-6-4-5-9-18(15)23(25)26/h4-6,9,16-17H,1-3,7-8,10-14H2,(H2,20,21,24).
What are the key properties of 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea?
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea has a molecular weight of 360.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 47070677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).