1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea

C19H32N4O2 — CID 96516446

IUPAC1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1cccc(CNC(=O)NC[C@@H]2CN(C)CCN2C)c1
InChIInChI=1S/C19H32N4O2/c1-15(2)14-25-18-7-5-6-16(10-18)11-20-19(24)21-12-17-13-22(3)8-9-23(17)4/h5-7,10,15,17H,8-9,11-14H2,1-4H3,(H2,20,21,24)/t17-/m1/s1
InChIKeyWXTTYQMURZNRAJ-QGZVFWFLSA-N
MW348.49 g/mol
LogP1.77
Rot. Bonds7

About 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea

1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 96516446) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID96516446
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1cccc(CNC(=O)NC[C@@H]2CN(C)CCN2C)c1
InChIInChI=1S/C19H32N4O2/c1-15(2)14-25-18-7-5-6-16(10-18)11-20-19(24)21-12-17-13-22(3)8-9-23(17)4/h5-7,10,15,17H,8-9,11-14H2,1-4H3,(H2,20,21,24)/t17-/m1/s1
InChIKeyWXTTYQMURZNRAJ-QGZVFWFLSA-N
XLogP1.77
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea with MolForge

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Related Compounds

N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
CID 60580826
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-propoxyphenyl)methyl]methanamine
CID 63897239
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119751138
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 119751157
1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 110904194
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
CID 95622136
(2S,4S)-2-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 120625841
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653
N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide
CID 154770837
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]benzamide;hydrochloride
CID 119751160

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea (CID 96516446) is 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea is CC(C)COc1cccc(CNC(=O)NC[C@@H]2CN(C)CCN2C)c1.
What is the InChIKey of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is WXTTYQMURZNRAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-15(2)14-25-18-7-5-6-16(10-18)11-20-19(24)21-12-17-13-22(3)8-9-23(17)4/h5-7,10,15,17H,8-9,11-14H2,1-4H3,(H2,20,21,24)/t17-/m1/s1.
What are the key properties of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea?
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 348.49 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 96516446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).