(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone

C24H30N4O3 — CID 143257047

IUPAC(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)C3)CC2)cc1
InChIInChI=1S/C24H30N4O3/c1-18-3-6-20(7-4-18)16-25-11-13-26(14-12-25)22-9-10-27(17-22)24(29)21-8-5-19(2)23(15-21)28(30)31/h3-8,15,22H,9-14,16-17H2,1-2H3
InChIKeyRTACEQOXFFCYRI-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.24
Rot. Bonds5

About (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone

(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 143257047) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
PubChem CID143257047
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)C3)CC2)cc1
InChIInChI=1S/C24H30N4O3/c1-18-3-6-20(7-4-18)16-25-11-13-26(14-12-25)22-9-10-27(17-22)24(29)21-8-5-19(2)23(15-21)28(30)31/h3-8,15,22H,9-14,16-17H2,1-2H3
InChIKeyRTACEQOXFFCYRI-UHFFFAOYSA-N
XLogP3.24
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
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

(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256976
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
(3-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone (CID 143257047) is (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone is Cc1ccc(CN2CCN(C3CCN(C(=O)c4ccc(C)c([N+](=O)[O-])c4)C3)CC2)cc1.
What is the InChIKey of (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is RTACEQOXFFCYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-18-3-6-20(7-4-18)16-25-11-13-26(14-12-25)22-9-10-27(17-22)24(29)21-8-5-19(2)23(15-21)28(30)31/h3-8,15,22H,9-14,16-17H2,1-2H3.
What are the key properties of (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone?
(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 422.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143257047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).