3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea

C21H33N3O — CID 42702437

IUPAC3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea
SMILESCCCCNC(=O)N(C/C=C/c1ccccc1)CCN1CCCCC1
InChIInChI=1S/C21H33N3O/c1-2-3-14-22-21(25)24(19-18-23-15-8-5-9-16-23)17-10-13-20-11-6-4-7-12-20/h4,6-7,10-13H,2-3,5,8-9,14-19H2,1H3,(H,22,25)/b13-10+
InChIKeyNFTLMQWJPHHQAN-JLHYYAGUSA-N
MW343.51 g/mol
LogP4.00
Rot. Bonds9

About 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea

3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea (PubChem CID 42702437) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea
PubChem CID42702437
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea
SMILESCCCCNC(=O)N(C/C=C/c1ccccc1)CCN1CCCCC1
InChIInChI=1S/C21H33N3O/c1-2-3-14-22-21(25)24(19-18-23-15-8-5-9-16-23)17-10-13-20-11-6-4-7-12-20/h4,6-7,10-13H,2-3,5,8-9,14-19H2,1H3,(H,22,25)/b13-10+
InChIKeyNFTLMQWJPHHQAN-JLHYYAGUSA-N
XLogP4.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)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

N-[(E)-3-phenylprop-2-enyl]-N-(2-pyrrolidin-1-ylethyl)nonanamide
CID 42697019
N-[3-(dimethylamino)propyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109016909
N-[(E)-4-phenylbut-3-enyl]pentanamide
CID 110667590
N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710364
S-[(E)-3-phenylprop-2-enyl] N-butylcarbamothioate
CID 46854148
2-[2-piperidin-1-ylethylcarbamoyl(propyl)amino]acetic acid
CID 55134965
1-(2-hydroxyethyl)-1-(3-phenylprop-2-enyl)-3-(2,2,2-trifluoroethyl)urea
CID 171134574
4-[(E)-4-phenylbut-3-enyl]-N-propylpiperazine-1-carboxamide
CID 110747126
N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-pentylacetamide
CID 113123058
N-ethyl-3-(1,2-oxazolidin-2-yl)-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 50963327
1-hexyl-4-(3-phenylprop-2-enyl)piperazine
CID 71410335
N-(3-phenylprop-2-enyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 76950960

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea (CID 42702437) is 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea is CCCCNC(=O)N(C/C=C/c1ccccc1)CCN1CCCCC1.
What is the InChIKey of 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea?
The InChIKey is NFTLMQWJPHHQAN-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H33N3O/c1-2-3-14-22-21(25)24(19-18-23-15-8-5-9-16-23)17-10-13-20-11-6-4-7-12-20/h4,6-7,10-13H,2-3,5,8-9,14-19H2,1H3,(H,22,25)/b13-10+.
What are the key properties of 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea?
3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 343.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(E)-3-phenylprop-2-enyl]-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 42702437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).