1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea

C13H20N4O — CID 55097980

IUPAC1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
SMILESNc1ccc(NC(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C13H20N4O/c14-11-3-5-12(6-4-11)16-13(18)15-7-10-17-8-1-2-9-17/h3-6H,1-2,7-10,14H2,(H2,15,16,18)
InChIKeyPRALFFWDPNCCCE-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.49
Rot. Bonds4

About 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea

1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 55097980) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID55097980
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
SMILESNc1ccc(NC(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C13H20N4O/c14-11-3-5-12(6-4-11)16-13(18)15-7-10-17-8-1-2-9-17/h3-6H,1-2,7-10,14H2,(H2,15,16,18)
InChIKeyPRALFFWDPNCCCE-UHFFFAOYSA-N
XLogP1.49
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-(4-amino-3-methoxyphenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 89176278
1-(4-butan-2-ylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6469065
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-(4-aminophenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 43468974
1-(4-aminophenyl)-3-[2-(carbamoylamino)ethyl]urea
CID 83121373
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
4-amino-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]benzamide
CID 166390762

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea (CID 55097980) is 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea is Nc1ccc(NC(=O)NCCN2CCCC2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is PRALFFWDPNCCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c14-11-3-5-12(6-4-11)16-13(18)15-7-10-17-8-1-2-9-17/h3-6H,1-2,7-10,14H2,(H2,15,16,18).
What are the key properties of 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea?
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 248.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 55097980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).