4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline

C23H31N3O2 — CID 91674493

IUPAC4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
SMILESCCCCc1ccc(NCc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H31N3O2/c1-3-4-5-19-6-9-21(10-7-19)24-17-20-8-11-22(23(16-20)26(27)28)25-14-12-18(2)13-15-25/h6-11,16,18,24H,3-5,12-15,17H2,1-2H3
InChIKeyYLTXZCDOEVLCBY-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.79
Rot. Bonds8

About 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline

4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline (PubChem CID 91674493) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline.

Molecular Properties

Compound Name4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
PubChem CID91674493
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
SMILESCCCCc1ccc(NCc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H31N3O2/c1-3-4-5-19-6-9-21(10-7-19)24-17-20-8-11-22(23(16-20)26(27)28)25-14-12-18(2)13-15-25/h6-11,16,18,24H,3-5,12-15,17H2,1-2H3
InChIKeyYLTXZCDOEVLCBY-UHFFFAOYSA-N
XLogP5.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674380
3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674445
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide
CID 17314099
3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674371
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407843

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
The IUPAC name of 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline (CID 91674493) is 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline.
What is the SMILES notation for 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
The canonical SMILES for 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline is CCCCc1ccc(NCc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
The InChIKey is YLTXZCDOEVLCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-4-5-19-6-9-21(10-7-19)24-17-20-8-11-22(23(16-20)26(27)28)25-14-12-18(2)13-15-25/h6-11,16,18,24H,3-5,12-15,17H2,1-2H3.
What are the key properties of 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline?
4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline has a molecular weight of 381.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline is sourced from PubChem (CID 91674493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).