2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide

C18H18N6O3 — CID 95974455

IUPAC2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide
SMILESCc1nccn1-c1ccc([C@H](C)Nc2ncc([N+](=O)[O-])cc2C(N)=O)cc1
InChIInChI=1S/C18H18N6O3/c1-11(13-3-5-14(6-4-13)23-8-7-20-12(23)2)22-18-16(17(19)25)9-15(10-21-18)24(26)27/h3-11H,1-2H3,(H2,19,25)(H,21,22)/t11-/m0/s1
InChIKeyUNQMMXLYDVRILT-NSHDSACASA-N
MW366.38 g/mol
LogP2.76
Rot. Bonds6

About 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide

2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide (PubChem CID 95974455) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide
PubChem CID95974455
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide
SMILESCc1nccn1-c1ccc([C@H](C)Nc2ncc([N+](=O)[O-])cc2C(N)=O)cc1
InChIInChI=1S/C18H18N6O3/c1-11(13-3-5-14(6-4-13)23-8-7-20-12(23)2)22-18-16(17(19)25)9-15(10-21-18)24(26)27/h3-11H,1-2H3,(H2,19,25)(H,21,22)/t11-/m0/s1
InChIKeyUNQMMXLYDVRILT-NSHDSACASA-N
XLogP2.76
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-methylsulfonyl-2-nitroaniline
CID 96533856
5-nitro-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]pyridine-3-carboxamide
CID 94178450
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitropyridine-3-carboxamide
CID 133414724
5-nitro-2-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 55100789
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
2-[[2-methyl-3-(methylamino)propyl]amino]-5-nitropyridine-3-carboxamide
CID 115303189
2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
CID 80700351
2-[[(2R)-1-(2-methoxyphenyl)propan-2-yl]amino]-5-nitropyridine-3-carboxamide
CID 94178776
2-[2-(4-methylpiperazin-1-yl)propylamino]-5-nitropyridine-3-carboxamide
CID 133287204
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide (CID 95974455) is 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide is Cc1nccn1-c1ccc([C@H](C)Nc2ncc([N+](=O)[O-])cc2C(N)=O)cc1.
What is the InChIKey of 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide?
The InChIKey is UNQMMXLYDVRILT-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N6O3/c1-11(13-3-5-14(6-4-13)23-8-7-20-12(23)2)22-18-16(17(19)25)9-15(10-21-18)24(26)27/h3-11H,1-2H3,(H2,19,25)(H,21,22)/t11-/m0/s1.
What are the key properties of 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide?
2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 95974455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).