[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone

C15H20ClN3O4 — CID 168638094

IUPAC[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(NCC(O)CCl)cc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C15H20ClN3O4/c16-9-14(20)10-17-12-6-11(7-13(8-12)19(22)23)15(21)18-4-2-1-3-5-18/h6-8,14,17,20H,1-5,9-10H2
InChIKeyZTDBLUMPQRFMSH-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.23
Rot. Bonds6

About [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone

[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 168638094) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID168638094
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(NCC(O)CCl)cc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C15H20ClN3O4/c16-9-14(20)10-17-12-6-11(7-13(8-12)19(22)23)15(21)18-4-2-1-3-5-18/h6-8,14,17,20H,1-5,9-10H2
InChIKeyZTDBLUMPQRFMSH-UHFFFAOYSA-N
XLogP2.23
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone (CID 168638094) is [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone is O=C(c1cc(NCC(O)CCl)cc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is ZTDBLUMPQRFMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c16-9-14(20)10-17-12-6-11(7-13(8-12)19(22)23)15(21)18-4-2-1-3-5-18/h6-8,14,17,20H,1-5,9-10H2.
What are the key properties of [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone?
[3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 341.80 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chloro-2-hydroxypropyl)amino]-5-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 168638094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).