N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C23H26N4O4 — CID 27447562

IUPACN-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c1-15-9-11-26(12-10-15)20-8-5-17(14-21(20)27(30)31)23(29)25-19-4-2-3-16(13-19)22(28)24-18-6-7-18/h2-5,8,13-15,18H,6-7,9-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyDZTGUGAUDDEZQW-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.98
Rot. Bonds6

About N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 27447562) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID27447562
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c1-15-9-11-26(12-10-15)20-8-5-17(14-21(20)27(30)31)23(29)25-19-4-2-3-16(13-19)22(28)24-18-6-7-18/h2-5,8,13-15,18H,6-7,9-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyDZTGUGAUDDEZQW-UHFFFAOYSA-N
XLogP3.98
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
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

N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
4-(4-methylpiperidin-1-yl)-3-nitro-N-[3-(pentanoylamino)phenyl]benzamide
CID 17314099
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
N-[4-(3-methylphenoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4844561
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 27447562) is N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is DZTGUGAUDDEZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-9-11-26(12-10-15)20-8-5-17(14-21(20)27(30)31)23(29)25-19-4-2-3-16(13-19)22(28)24-18-6-7-18/h2-5,8,13-15,18H,6-7,9-12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 422.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 27447562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).