1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol

C17H26N4O3 — CID 90166149

IUPAC1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(O)(CN2CCNCC2)CC1
InChIInChI=1S/C17H26N4O3/c1-14-12-15(21(23)24)2-3-16(14)20-8-4-17(22,5-9-20)13-19-10-6-18-7-11-19/h2-3,12,18,22H,4-11,13H2,1H3
InChIKeyIBRLVBDMTQPOGX-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.14
Rot. Bonds4

About 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol

1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol (PubChem CID 90166149) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol
PubChem CID90166149
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(O)(CN2CCNCC2)CC1
InChIInChI=1S/C17H26N4O3/c1-14-12-15(21(23)24)2-3-16(14)20-8-4-17(22,5-9-20)13-19-10-6-18-7-11-19/h2-3,12,18,22H,4-11,13H2,1H3
InChIKeyIBRLVBDMTQPOGX-UHFFFAOYSA-N
XLogP1.14
TPSA81.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethoxyphenyl)-1-(2-methyl-4-nitrophenyl)piperidin-4-ol
CID 133362602
3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156505979
1-(2-tert-butyl-4-nitrophenyl)piperazine
CID 139271864
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
CID 170951709
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757369
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol (CID 90166149) is 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol is Cc1cc([N+](=O)[O-])ccc1N1CCC(O)(CN2CCNCC2)CC1.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol?
The InChIKey is IBRLVBDMTQPOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-14-12-15(21(23)24)2-3-16(14)20-8-4-17(22,5-9-20)13-19-10-6-18-7-11-19/h2-3,12,18,22H,4-11,13H2,1H3.
What are the key properties of 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol?
1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol has a molecular weight of 334.42 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 90166149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).