N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide

C27H30N4O3 — CID 67594574

IUPACN-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCC2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N4O3/c1-28-23-12-13-25(31(33)34)24(18-23)27(32)29-19-20-14-16-30(17-15-20)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,20,26,28H,14-17,19H2,1H3,(H,29,32)
InChIKeyFZBCYYOIIDPNRM-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.87
Rot. Bonds8

About N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide

N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide (PubChem CID 67594574) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide
PubChem CID67594574
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])c(C(=O)NCC2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H30N4O3/c1-28-23-12-13-25(31(33)34)24(18-23)27(32)29-19-20-14-16-30(17-15-20)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,20,26,28H,14-17,19H2,1H3,(H,29,32)
InChIKeyFZBCYYOIIDPNRM-UHFFFAOYSA-N
XLogP4.87
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.87
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-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
5-chloro-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 95330193
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[butyl(carbamoyl)amino]benzamide
CID 67763797
N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
CID 62177960
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide
CID 67596416
5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 102741836
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-2-nitrobenzamide
CID 63939145

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide (CID 67594574) is N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide is CNc1ccc([N+](=O)[O-])c(C(=O)NCC2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide?
The InChIKey is FZBCYYOIIDPNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-28-23-12-13-25(31(33)34)24(18-23)27(32)29-19-20-14-16-30(17-15-20)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,20,26,28H,14-17,19H2,1H3,(H,29,32).
What are the key properties of N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide?
N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide has a molecular weight of 458.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 67594574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).