[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone

C21H25N3O3 — CID 133288144

IUPAC[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCN1CCC(CN(C)c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N3O3/c1-22-12-10-16(11-13-22)15-23(2)19-9-8-18(14-20(19)24(26)27)21(25)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyZMSRBLCTAFYHNN-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.60
Rot. Bonds6

About [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone

[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone (PubChem CID 133288144) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
PubChem CID133288144
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCN1CCC(CN(C)c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N3O3/c1-22-12-10-16(11-13-22)15-23(2)19-9-8-18(14-20(19)24(26)27)21(25)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyZMSRBLCTAFYHNN-UHFFFAOYSA-N
XLogP3.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.60
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-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133288147
1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 133315116
[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 47026025
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 63236356
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
N-methyl-2-(N-methyl-2-nitroanilino)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 71994872
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
CID 26454015
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone (CID 133288144) is [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone is CN1CCC(CN(C)c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is ZMSRBLCTAFYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22-12-10-16(11-13-22)15-23(2)19-9-8-18(14-20(19)24(26)27)21(25)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 367.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 133288144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).