[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C23H27ClN4O3 — CID 133275217

IUPAC[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Cl)cc1N1CCC(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C23H27ClN4O3/c1-16-4-5-18(24)12-22(16)27-11-8-17(15-27)14-25-19-6-7-21(28(30)31)20(13-19)23(29)26-9-2-3-10-26/h4-7,12-13,17,25H,2-3,8-11,14-15H2,1H3
InChIKeyVNBNKZPEWKCXEF-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.73
Rot. Bonds6

About [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133275217) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133275217
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Cl)cc1N1CCC(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C23H27ClN4O3/c1-16-4-5-18(24)12-22(16)27-11-8-17(15-27)14-25-19-6-7-21(28(30)31)20(13-19)23(29)26-9-2-3-10-26/h4-7,12-13,17,25H,2-3,8-11,14-15H2,1H3
InChIKeyVNBNKZPEWKCXEF-UHFFFAOYSA-N
XLogP4.73
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide
CID 133275255
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone
CID 100760294

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133275217) is [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(Cl)cc1N1CCC(CNc2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)C1.
What is the InChIKey of [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is VNBNKZPEWKCXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-16-4-5-18(24)12-22(16)27-11-8-17(15-27)14-25-19-6-7-21(28(30)31)20(13-19)23(29)26-9-2-3-10-26/h4-7,12-13,17,25H,2-3,8-11,14-15H2,1H3.
What are the key properties of [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 442.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133275217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).