1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea

C27H56N4O — CID 139652311

IUPAC1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCN1CCNC(C)C1
InChIInChI=1S/C27H56N4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-27(32)30-21-19-23-31-24-22-28-26(2)25-31/h26,28H,3-25H2,1-2H3,(H2,29,30,32)
InChIKeyBMDFEYFUOZWTTD-UHFFFAOYSA-N
MW452.77 g/mol
LogP6.23
Rot. Bonds21

About 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea

1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea (PubChem CID 139652311) has the molecular formula C27H56N4O and a molecular weight of 452.77 g/mol. Its IUPAC name is 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea
PubChem CID139652311
Molecular FormulaC27H56N4O
Molecular Weight452.77 g/mol
Exact Mass452.45
IUPAC Name1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCN1CCNC(C)C1
InChIInChI=1S/C27H56N4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-27(32)30-21-19-23-31-24-22-28-26(2)25-31/h26,28H,3-25H2,1-2H3,(H2,29,30,32)
InChIKeyBMDFEYFUOZWTTD-UHFFFAOYSA-N
XLogP6.23
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
N-methyl-4-[(3S)-3-methylpiperazin-1-yl]butanamide
CID 104976946
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
1-butyl-3-octylurea
CID 17269600
3-ethyl-1-pentylpiperazine
CID 64832988
1-propyl-3-tridecylurea
CID 10934987
3-cyclopropyl-1-octylpiperazine
CID 64833415
1-heptyl-3-methylpiperidine;methanesulfonic acid
CID 175583555
1-(2-morpholin-4-ylethyl)-3-pentylurea
CID 108988288
N-(ethylcarbamoyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976988

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea?
The IUPAC name of 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea (CID 139652311) is 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea.
What is the SMILES notation for 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea?
The canonical SMILES for 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCCCN1CCNC(C)C1.
What is the InChIKey of 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea?
The InChIKey is BMDFEYFUOZWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-27(32)30-21-19-23-31-24-22-28-26(2)25-31/h26,28H,3-25H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea?
1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea has a molecular weight of 452.77 g/mol, XLogP of 6.23, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylpiperazin-1-yl)propyl]-3-octadecylurea is sourced from PubChem (CID 139652311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).