1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea

C20H33N5O2 — CID 94078542

IUPAC1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)N[C@@H](C)CN1CCOCC1
InChIInChI=1S/C20H33N5O2/c1-16-14-18(25-8-6-23(3)7-9-25)4-5-19(16)22-20(26)21-17(2)15-24-10-12-27-13-11-24/h4-5,14,17H,6-13,15H2,1-3H3,(H2,21,22,26)/t17-/m0/s1
InChIKeyFGYVMTMYELSQPL-KRWDZBQOSA-N
MW375.52 g/mol
LogP1.59
Rot. Bonds5

About 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea

1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea (PubChem CID 94078542) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
PubChem CID94078542
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)N[C@@H](C)CN1CCOCC1
InChIInChI=1S/C20H33N5O2/c1-16-14-18(25-8-6-23(3)7-9-25)4-5-19(16)22-20(26)21-17(2)15-24-10-12-27-13-11-24/h4-5,14,17H,6-13,15H2,1-3H3,(H2,21,22,26)/t17-/m0/s1
InChIKeyFGYVMTMYELSQPL-KRWDZBQOSA-N
XLogP1.59
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-3-methylbutan-2-yl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 94029173
1-tert-butyl-3-(2-methyl-4-morpholin-4-ylphenyl)urea
CID 78896475
1-(3-methyl-2-pyridinyl)-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
CID 94102902
N'-[(1S)-1-cyclopropylethyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
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1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313168
N-(2-methyl-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
CID 91569187
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
2-(2-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 8025203
1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 111452861
4-ethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43058910
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 24635319
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)butanamide
CID 71912712

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea?
The IUPAC name of 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea (CID 94078542) is 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea?
The canonical SMILES for 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)N[C@@H](C)CN1CCOCC1.
What is the InChIKey of 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea?
The InChIKey is FGYVMTMYELSQPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-16-14-18(25-8-6-23(3)7-9-25)4-5-19(16)22-20(26)21-17(2)15-24-10-12-27-13-11-24/h4-5,14,17H,6-13,15H2,1-3H3,(H2,21,22,26)/t17-/m0/s1.
What are the key properties of 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea?
1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea has a molecular weight of 375.52 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea is sourced from PubChem (CID 94078542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).