1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea

C16H24N4O2 — CID 110348022

IUPAC1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
SMILESC[C@H](NC(=O)N(C)C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N4O2/c1-13(17-16(22)18(2)3)15(21)20-11-9-19(10-12-20)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,17,22)/t13-/m0/s1
InChIKeyCTVZNPXBDIKGHO-ZDUSSCGKSA-N
MW304.39 g/mol
LogP0.99
Rot. Bonds3

About 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea

1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 110348022) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
PubChem CID110348022
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
SMILESC[C@H](NC(=O)N(C)C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N4O2/c1-13(17-16(22)18(2)3)15(21)20-11-9-19(10-12-20)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,17,22)/t13-/m0/s1
InChIKeyCTVZNPXBDIKGHO-ZDUSSCGKSA-N
XLogP0.99
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 2558168
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829787
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylpropanamide
CID 110348001
1,1-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 110371190
2-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 110347997
3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
CID 119912257
tert-butyl 4-[2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 53367705
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776
N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-phenoxybutanamide
CID 110348003
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 79195732

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea (CID 110348022) is 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea is C[C@H](NC(=O)N(C)C)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is CTVZNPXBDIKGHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-13(17-16(22)18(2)3)15(21)20-11-9-19(10-12-20)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,17,22)/t13-/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea?
1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 304.39 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 110348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).