N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C22H25N5O4 — CID 26905770

IUPACN-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccccc3C(=O)NC3CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N5O4/c1-25-10-12-26(13-11-25)19-9-6-15(14-20(19)27(30)31)21(28)24-18-5-3-2-4-17(18)22(29)23-16-7-8-16/h2-6,9,14,16H,7-8,10-13H2,1H3,(H,23,29)(H,24,28)
InChIKeyNOYLSIDIYYQYMS-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.49
Rot. Bonds6

About N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 26905770) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID26905770
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccccc3C(=O)NC3CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N5O4/c1-25-10-12-26(13-11-25)19-9-6-15(14-20(19)27(30)31)21(28)24-18-5-3-2-4-17(18)22(29)23-16-7-8-16/h2-6,9,14,16H,7-8,10-13H2,1H3,(H,23,29)(H,24,28)
InChIKeyNOYLSIDIYYQYMS-UHFFFAOYSA-N
XLogP2.49
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 55413491
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562
3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 46542037
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510249
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 26905770) is N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is CN1CCN(c2ccc(C(=O)Nc3ccccc3C(=O)NC3CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is NOYLSIDIYYQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-25-10-12-26(13-11-25)19-9-6-15(14-20(19)27(30)31)21(28)24-18-5-3-2-4-17(18)22(29)23-16-7-8-16/h2-6,9,14,16H,7-8,10-13H2,1H3,(H,23,29)(H,24,28).
What are the key properties of N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 423.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 26905770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).