N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine

C17H23N5O3 — CID 18095511

IUPACN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCOc1ccc(C(CNc2c([N+](=O)[O-])ncn2C)N2CCCC2)cc1
InChIInChI=1S/C17H23N5O3/c1-20-12-19-17(22(23)24)16(20)18-11-15(21-9-3-4-10-21)13-5-7-14(25-2)8-6-13/h5-8,12,15,18H,3-4,9-11H2,1-2H3
InChIKeySVVXITWFSCYLPJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.59
Rot. Bonds7

About N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 18095511) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID18095511
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCOc1ccc(C(CNc2c([N+](=O)[O-])ncn2C)N2CCCC2)cc1
InChIInChI=1S/C17H23N5O3/c1-20-12-19-17(22(23)24)16(20)18-11-15(21-9-3-4-10-21)13-5-7-14(25-2)8-6-13/h5-8,12,15,18H,3-4,9-11H2,1-2H3
InChIKeySVVXITWFSCYLPJ-UHFFFAOYSA-N
XLogP2.59
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
CID 31657542
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
CID 46797882
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 71685553
2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830116
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine
CID 18156199
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine
CID 60592256
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 42387340
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481771

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine (CID 18095511) is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine is COc1ccc(C(CNc2c([N+](=O)[O-])ncn2C)N2CCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is SVVXITWFSCYLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-20-12-19-17(22(23)24)16(20)18-11-15(21-9-3-4-10-21)13-5-7-14(25-2)8-6-13/h5-8,12,15,18H,3-4,9-11H2,1-2H3.
What are the key properties of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine?
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 345.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).