4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol

C18H27N3O3 — CID 143542611

IUPAC4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
SMILESCC1(N2CCC(Nc3ccccc3[N+](=O)[O-])CC2)CCC(O)CC1
InChIInChI=1S/C18H27N3O3/c1-18(10-6-15(22)7-11-18)20-12-8-14(9-13-20)19-16-4-2-3-5-17(16)21(23)24/h2-5,14-15,19,22H,6-13H2,1H3
InChIKeyQICKXDCZNDAPSW-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.16
Rot. Bonds4

About 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol

4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol (PubChem CID 143542611) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
PubChem CID143542611
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
SMILESCC1(N2CCC(Nc3ccccc3[N+](=O)[O-])CC2)CCC(O)CC1
InChIInChI=1S/C18H27N3O3/c1-18(10-6-15(22)7-11-18)20-12-8-14(9-13-20)19-16-4-2-3-5-17(16)21(23)24/h2-5,14-15,19,22H,6-13H2,1H3
InChIKeyQICKXDCZNDAPSW-UHFFFAOYSA-N
XLogP3.16
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-fluorophenyl)-1-(2-nitrophenyl)piperidin-4-amine
CID 133330809
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
CID 144564385
CID 144564385
N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol (CID 143542611) is 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol is CC1(N2CCC(Nc3ccccc3[N+](=O)[O-])CC2)CCC(O)CC1.
What is the InChIKey of 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
The InChIKey is QICKXDCZNDAPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(10-6-15(22)7-11-18)20-12-8-14(9-13-20)19-16-4-2-3-5-17(16)21(23)24/h2-5,14-15,19,22H,6-13H2,1H3.
What are the key properties of 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol?
4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol has a molecular weight of 333.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-(2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 143542611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).