1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea

C18H30N4O — CID 94813321

IUPAC1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NCCCCN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C18H30N4O/c1-16(17-8-4-3-5-9-17)20-18(23)19-10-6-7-11-22-14-12-21(2)13-15-22/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyVUUCWGGKHJCAJH-MRXNPFEDSA-N
MW318.46 g/mol
LogP2.07
Rot. Bonds7

About 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea

1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 94813321) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID94813321
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NCCCCN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C18H30N4O/c1-16(17-8-4-3-5-9-17)20-18(23)19-10-6-7-11-22-14-12-21(2)13-15-22/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyVUUCWGGKHJCAJH-MRXNPFEDSA-N
XLogP2.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
CID 61251743
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836
1-[2-(1-phenylethylamino)ethyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143176399
3-amino-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide;trihydrochloride
CID 119901081
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(1R)-1-phenylethyl]urea
CID 52810285
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
CID 110173228
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-[(1R)-1-phenylethyl]urea
CID 51726491
1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 111454454

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea (CID 94813321) is 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)NCCCCN1CCN(C)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is VUUCWGGKHJCAJH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H30N4O/c1-16(17-8-4-3-5-9-17)20-18(23)19-10-6-7-11-22-14-12-21(2)13-15-22/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea?
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 318.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 94813321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).