5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide

C23H27N5O5 — CID 55524469

IUPAC5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCC1CCCO1)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C23H27N5O5/c29-22(20-14-18(28(31)32)9-10-21(20)27-11-1-2-12-27)25-16-5-7-17(8-6-16)26-23(30)24-15-19-4-3-13-33-19/h5-10,14,19H,1-4,11-13,15H2,(H,25,29)(H2,24,26,30)
InChIKeyGRRXLEJVXKXYFX-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.75
Rot. Bonds7

About 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide

5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 55524469) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID55524469
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(NCC1CCCO1)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C23H27N5O5/c29-22(20-14-18(28(31)32)9-10-21(20)27-11-1-2-12-27)25-16-5-7-17(8-6-16)26-23(30)24-15-19-4-3-13-33-19/h5-10,14,19H,1-4,11-13,15H2,(H,25,29)(H2,24,26,30)
InChIKeyGRRXLEJVXKXYFX-UHFFFAOYSA-N
XLogP3.75
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
2-(4-benzylpiperidin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 42757263
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3926906
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649687
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 4587542
5-[(2,4-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5109469
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 3994766

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide (CID 55524469) is 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide is O=C(NCC1CCCO1)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1.
What is the InChIKey of 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is GRRXLEJVXKXYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c29-22(20-14-18(28(31)32)9-10-21(20)27-11-1-2-12-27)25-16-5-7-17(8-6-16)26-23(30)24-15-19-4-3-13-33-19/h5-10,14,19H,1-4,11-13,15H2,(H,25,29)(H2,24,26,30).
What are the key properties of 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide?
5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 453.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55524469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).