1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

C16H23N5O — CID 95313273

IUPAC1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESC[C@H](CN1CCN(C)CC1)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H23N5O/c1-13(12-21-9-7-20(2)8-10-21)18-16(22)19-15-5-3-14(11-17)4-6-15/h3-6,13H,7-10,12H2,1-2H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyWFJKUEFGYXTAJQ-CYBMUJFWSA-N
MW301.39 g/mol
LogP1.32
Rot. Bonds4

About 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 95313273) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
PubChem CID95313273
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESC[C@H](CN1CCN(C)CC1)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H23N5O/c1-13(12-21-9-7-20(2)8-10-21)18-16(22)19-15-5-3-14(11-17)4-6-15/h3-6,13H,7-10,12H2,1-2H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyWFJKUEFGYXTAJQ-CYBMUJFWSA-N
XLogP1.32
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313168
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
CID 60568087
3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 46873575
N-(4-cyanophenyl)-4-(3-methylbutyl)piperazine-1-carboxamide
CID 113110702
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86796846
2-(4-cyanophenoxy)-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217343
1-(4-cyanophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 42951356
1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 86796852

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (CID 95313273) is 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is C[C@H](CN1CCN(C)CC1)NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is WFJKUEFGYXTAJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N5O/c1-13(12-21-9-7-20(2)8-10-21)18-16(22)19-15-5-3-14(11-17)4-6-15/h3-6,13H,7-10,12H2,1-2H3,(H2,18,19,22)/t13-/m1/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 301.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 95313273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).