N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline

C21H20ClN3O3 — CID 71489323

IUPACN-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](Cc2cccnc2Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C21H20ClN3O3/c1-28-18-11-9-17(10-12-18)24-20(15-6-3-2-4-7-15)19(25(26)27)14-16-8-5-13-23-21(16)22/h2-13,19-20,24H,14H2,1H3/t19-,20+/m0/s1
InChIKeyPINLOSZOCYDUKT-VQTJNVASSA-N
MW397.86 g/mol
LogP4.78
Rot. Bonds8

About N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline

N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline (PubChem CID 71489323) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
PubChem CID71489323
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](Cc2cccnc2Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C21H20ClN3O3/c1-28-18-11-9-17(10-12-18)24-20(15-6-3-2-4-7-15)19(25(26)27)14-16-8-5-13-23-21(16)22/h2-13,19-20,24H,14H2,1H3/t19-,20+/m0/s1
InChIKeyPINLOSZOCYDUKT-VQTJNVASSA-N
XLogP4.78
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
CID 71489322
N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline
CID 71489112
4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
CID 53231711
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
CID 53231596
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
4-methoxy-N-(1-pyridin-2-ylpropan-2-yl)aniline
CID 122394146
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
The IUPAC name of N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline (CID 71489323) is N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
The canonical SMILES for N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline is COc1ccc(N[C@H](c2ccccc2)[C@H](Cc2cccnc2Cl)[N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
The InChIKey is PINLOSZOCYDUKT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-18-11-9-17(10-12-18)24-20(15-6-3-2-4-7-15)19(25(26)27)14-16-8-5-13-23-21(16)22/h2-13,19-20,24H,14H2,1H3/t19-,20+/m0/s1.
What are the key properties of N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline has a molecular weight of 397.86 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline is sourced from PubChem (CID 71489323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).