N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide

C13H22N4O4 — CID 106143234

IUPACN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(O)CN(C)C
InChIInChI=1S/C13H22N4O4/c1-5-16-7-10(17(20)21)6-11(16)12(18)14-8-13(2,19)9-15(3)4/h6-7,19H,5,8-9H2,1-4H3,(H,14,18)
InChIKeyBXEKCEHYBHXPHH-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.46
Rot. Bonds7

About N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide

N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 106143234) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID106143234
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC NameN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(O)CN(C)C
InChIInChI=1S/C13H22N4O4/c1-5-16-7-10(17(20)21)6-11(16)12(18)14-8-13(2,19)9-15(3)4/h6-7,19H,5,8-9H2,1-4H3,(H,14,18)
InChIKeyBXEKCEHYBHXPHH-UHFFFAOYSA-N
XLogP0.46
TPSA100.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
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

N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
4-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethylpyrrole-2-carboxamide
CID 106143135
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-propylpyrrole-2-carboxamide
CID 106139513
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 103841090
4-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethylpyrrole-2-carboxamide
CID 43642758
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-(3-nitrophenyl)acetamide
CID 103840058
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide
CID 103839927
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385473
N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61344558

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide (CID 106143234) is N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)(O)CN(C)C.
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is BXEKCEHYBHXPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-5-16-7-10(17(20)21)6-11(16)12(18)14-8-13(2,19)9-15(3)4/h6-7,19H,5,8-9H2,1-4H3,(H,14,18).
What are the key properties of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide?
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 106143234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).