[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H27N3O7 — CID 5131579

IUPAC[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C22H27N3O7/c1-29-18-13-16(25(27)28)5-6-17(18)23-15-7-9-24(10-8-15)22(26)14-11-19(30-2)21(32-4)20(12-14)31-3/h5-6,11-13,15,23H,7-10H2,1-4H3
InChIKeyPZNUKLMGFXLUKR-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.35
Rot. Bonds8

About [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 5131579) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID5131579
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1NC1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C22H27N3O7/c1-29-18-13-16(25(27)28)5-6-17(18)23-15-7-9-24(10-8-15)22(26)14-11-19(30-2)21(32-4)20(12-14)31-3/h5-6,11-13,15,23H,7-10H2,1-4H3
InChIKeyPZNUKLMGFXLUKR-UHFFFAOYSA-N
XLogP3.35
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486
(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
CID 133307998
1-(3-fluorobenzoyl)-N-(2-methoxy-4-nitrophenyl)piperidine-4-carboxamide
CID 17223700
4-(2-cyano-4-nitroanilino)piperidine-1-carboxamide
CID 43790302
1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349917
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 5131579) is [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc([N+](=O)[O-])ccc1NC1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is PZNUKLMGFXLUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-29-18-13-16(25(27)28)5-6-17(18)23-15-7-9-24(10-8-15)22(26)14-11-19(30-2)21(32-4)20(12-14)31-3/h5-6,11-13,15,23H,7-10H2,1-4H3.
What are the key properties of [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 445.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 5131579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).