(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol

C16H26N4O3 — CID 100658986

IUPAC(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCc1cccc(N(C)C[C@H](O)CN2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-13-5-4-6-15(16(13)20(22)23)18(3)11-14(21)12-19-9-7-17(2)8-10-19/h4-6,14,21H,7-12H2,1-3H3/t14-/m0/s1
InChIKeyDBFMERHUOWXEOJ-AWEZNQCLSA-N
MW322.41 g/mol
LogP0.95
Rot. Bonds6

About (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol

(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 100658986) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID100658986
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCc1cccc(N(C)C[C@H](O)CN2CCN(C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H26N4O3/c1-13-5-4-6-15(16(13)20(22)23)18(3)11-14(21)12-19-9-7-17(2)8-10-19/h4-6,14,21H,7-12H2,1-3H3/t14-/m0/s1
InChIKeyDBFMERHUOWXEOJ-AWEZNQCLSA-N
XLogP0.95
TPSA73.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 100658997
1-[2-fluoro-6-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]phenyl]ethanone
CID 86818346
1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105714
1-[(2-fluoro-3-nitro-4-pyridinyl)-methylamino]-3-morpholin-4-ylpropan-2-ol
CID 126823745
5-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]-2-nitrobenzonitrile
CID 86805517
3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636394
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2,4-trimethylbenzamide
CID 111695266
2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol
CID 114041923
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide
CID 111695243
5-[[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]pyridine-2-carbonitrile
CID 99857839
1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111106058

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 100658986) is (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol is Cc1cccc(N(C)C[C@H](O)CN2CCN(C)CC2)c1[N+](=O)[O-].
What is the InChIKey of (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is DBFMERHUOWXEOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-13-5-4-6-15(16(13)20(22)23)18(3)11-14(21)12-19-9-7-17(2)8-10-19/h4-6,14,21H,7-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 322.41 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(N,3-dimethyl-2-nitroanilino)-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 100658986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).