1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea

C19H28N4O2 — CID 129480794

IUPAC1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea
SMILESC=CC[C@H](CC)NC(=O)Nc1cccc(N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C19H28N4O2/c1-4-7-16(5-2)20-19(25)21-17-8-6-9-18(14-17)23-12-10-22(11-13-23)15(3)24/h4,6,8-9,14,16H,1,5,7,10-13H2,2-3H3,(H2,20,21,25)/t16-/m0/s1
InChIKeyGQCXDQUEGVMSMA-INIZCTEOSA-N
MW344.46 g/mol
LogP2.83
Rot. Bonds6

About 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea

1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea (PubChem CID 129480794) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea.

Molecular Properties

Compound Name1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea
PubChem CID129480794
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea
SMILESC=CC[C@H](CC)NC(=O)Nc1cccc(N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C19H28N4O2/c1-4-7-16(5-2)20-19(25)21-17-8-6-9-18(14-17)23-12-10-22(11-13-23)15(3)24/h4,6,8-9,14,16H,1,5,7,10-13H2,2-3H3,(H2,20,21,25)/t16-/m0/s1
InChIKeyGQCXDQUEGVMSMA-INIZCTEOSA-N
XLogP2.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetamidophenyl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104364
N-butan-2-yl-2-[(3-piperidin-1-ylphenyl)carbamoylamino]propanamide
CID 86862541
1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-benzylurea
CID 110368197
N-[3-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 113078194
N-[3-(4-acetylpiperazin-1-yl)phenyl]propane-1-sulfonamide
CID 110368214
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
N-[(2S)-1-(3-acetamidoanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897814
N-pentan-3-yl-3-pyrrolidin-1-ylaniline
CID 54864371
N-[3-(4-acetylpiperazin-1-yl)phenyl]-3-(3-methoxyphenyl)propanamide
CID 110368212
4-(3-acetamidophenyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106787
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea?
The IUPAC name of 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea (CID 129480794) is 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea.
What is the SMILES notation for 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea?
The canonical SMILES for 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea is C=CC[C@H](CC)NC(=O)Nc1cccc(N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea?
The InChIKey is GQCXDQUEGVMSMA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-4-7-16(5-2)20-19(25)21-17-8-6-9-18(14-17)23-12-10-22(11-13-23)15(3)24/h4,6,8-9,14,16H,1,5,7,10-13H2,2-3H3,(H2,20,21,25)/t16-/m0/s1.
What are the key properties of 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea?
1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea has a molecular weight of 344.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-[(3S)-hex-5-en-3-yl]urea is sourced from PubChem (CID 129480794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).