1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea

C18H28N4O3 — CID 42944329

IUPAC1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
SMILESCCC(CC)C(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C18H28N4O3/c1-3-14(4-2)17(21-11-5-6-12-21)13-19-18(23)20-15-7-9-16(10-8-15)22(24)25/h7-10,14,17H,3-6,11-13H2,1-2H3,(H2,19,20,23)
InChIKeyKCPOJHFVXAJRCI-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.62
Rot. Bonds8

About 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea

1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea (PubChem CID 42944329) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
PubChem CID42944329
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
SMILESCCC(CC)C(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C18H28N4O3/c1-3-14(4-2)17(21-11-5-6-12-21)13-19-18(23)20-15-7-9-16(10-8-15)22(24)25/h7-10,14,17H,3-6,11-13H2,1-2H3,(H2,19,20,23)
InChIKeyKCPOJHFVXAJRCI-UHFFFAOYSA-N
XLogP3.62
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.62
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'}

Analyze 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea 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

1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
CID 42912289
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-fluorophenyl)urea
CID 24664998
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
N-[3-[(3-ethyl-2-pyrrolidin-1-ylpentyl)carbamoylamino]-4-fluorophenyl]acetamide
CID 47033519
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
CID 60568087
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 42942600
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
1-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(4-nitrophenyl)urea
CID 95783435
1-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-(3-methylphenyl)urea
CID 30749452

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea (CID 42944329) is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea is CCC(CC)C(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea?
The InChIKey is KCPOJHFVXAJRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-14(4-2)17(21-11-5-6-12-21)13-19-18(23)20-15-7-9-16(10-8-15)22(24)25/h7-10,14,17H,3-6,11-13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea?
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea has a molecular weight of 348.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42944329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).