N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide

C24H27N3O4 — CID 166342961

IUPACN-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@@H]1CCC[C@H]1NC(=O)C1CC1Cc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-15-7-5-12-21(27(30)31)22(15)24(29)26-20-11-6-10-19(20)25-23(28)18-14-17(18)13-16-8-3-2-4-9-16/h2-5,7-9,12,17-20H,6,10-11,13-14H2,1H3,(H,25,28)(H,26,29)/t17?,18?,19-,20-/m1/s1
InChIKeyXNBUVZHTPNYZNP-NTFDOXNWSA-N
MW421.50 g/mol
LogP3.55
Rot. Bonds7

About N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide

N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide (PubChem CID 166342961) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide
PubChem CID166342961
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N[C@@H]1CCC[C@H]1NC(=O)C1CC1Cc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-15-7-5-12-21(27(30)31)22(15)24(29)26-20-11-6-10-19(20)25-23(28)18-14-17(18)13-16-8-3-2-4-9-16/h2-5,7-9,12,17-20H,6,10-11,13-14H2,1H3,(H,25,28)(H,26,29)/t17?,18?,19-,20-/m1/s1
InChIKeyXNBUVZHTPNYZNP-NTFDOXNWSA-N
XLogP3.55
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide?
The IUPAC name of N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide (CID 166342961) is N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide is Cc1cccc([N+](=O)[O-])c1C(=O)N[C@@H]1CCC[C@H]1NC(=O)C1CC1Cc1ccccc1.
What is the InChIKey of N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide?
The InChIKey is XNBUVZHTPNYZNP-NTFDOXNWSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15-7-5-12-21(27(30)31)22(15)24(29)26-20-11-6-10-19(20)25-23(28)18-14-17(18)13-16-8-3-2-4-9-16/h2-5,7-9,12,17-20H,6,10-11,13-14H2,1H3,(H,25,28)(H,26,29)/t17?,18?,19-,20-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide?
N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide has a molecular weight of 421.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(2-benzylcyclopropanecarbonyl)amino]cyclopentyl]-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 166342961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).