1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea

C18H27N5O — CID 96520093

IUPAC1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
SMILESC[C@@H](CNC(=O)NCc1cccc(C#N)c1)CN1CCN(C)CC1
InChIInChI=1S/C18H27N5O/c1-15(14-23-8-6-22(2)7-9-23)12-20-18(24)21-13-17-5-3-4-16(10-17)11-19/h3-5,10,15H,6-9,12-14H2,1-2H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyNXNPWZJTOLQBMR-HNNXBMFYSA-N
MW329.45 g/mol
LogP1.24
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea

1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 96520093) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID96520093
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
SMILESC[C@@H](CNC(=O)NCc1cccc(C#N)c1)CN1CCN(C)CC1
InChIInChI=1S/C18H27N5O/c1-15(14-23-8-6-22(2)7-9-23)12-20-18(24)21-13-17-5-3-4-16(10-17)11-19/h3-5,10,15H,6-9,12-14H2,1-2H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyNXNPWZJTOLQBMR-HNNXBMFYSA-N
XLogP1.24
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
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CID 107028199
3-(3-chlorophenyl)-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 95331476
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CID 97068980
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea (CID 96520093) is 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea is C[C@@H](CNC(=O)NCc1cccc(C#N)c1)CN1CCN(C)CC1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is NXNPWZJTOLQBMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15(14-23-8-6-22(2)7-9-23)12-20-18(24)21-13-17-5-3-4-16(10-17)11-19/h3-5,10,15H,6-9,12-14H2,1-2H3,(H2,20,21,24)/t15-/m0/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea?
1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 329.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 96520093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).