[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea

C21H34N4O5 — CID 9069747

IUPAC[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C21H34N4O5/c1-6-14(2)17(23-21(22)27)20(26)25-11-9-24(10-12-25)13-15-7-8-16(28-3)19(30-5)18(15)29-4/h7-8,14,17H,6,9-13H2,1-5H3,(H3,22,23,27)/t14-,17-/m0/s1
InChIKeyZRRHBGGGYKXMQK-YOEHRIQHSA-N
MW422.53 g/mol
LogP1.44
Rot. Bonds9

About [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea

[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea (PubChem CID 9069747) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
PubChem CID9069747
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Name[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C21H34N4O5/c1-6-14(2)17(23-21(22)27)20(26)25-11-9-24(10-12-25)13-15-7-8-16(28-3)19(30-5)18(15)29-4/h7-8,14,17H,6,9-13H2,1-5H3,(H3,22,23,27)/t14-,17-/m0/s1
InChIKeyZRRHBGGGYKXMQK-YOEHRIQHSA-N
XLogP1.44
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 70457281
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
CID 67849343
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 9183309
2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23316401
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
CID 67849456
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9127748
3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069240
(2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069319
(3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)urea
CID 60634981

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea?
The IUPAC name of [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea (CID 9069747) is [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea.
What is the SMILES notation for [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea?
The canonical SMILES for [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea is CC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea?
The InChIKey is ZRRHBGGGYKXMQK-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H34N4O5/c1-6-14(2)17(23-21(22)27)20(26)25-11-9-24(10-12-25)13-15-7-8-16(28-3)19(30-5)18(15)29-4/h7-8,14,17H,6,9-13H2,1-5H3,(H3,22,23,27)/t14-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea?
[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea has a molecular weight of 422.53 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea is sourced from PubChem (CID 9069747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).