1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

C19H32N4O2 — CID 95759822

IUPAC1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)N[C@H](C)CN1CCN(C)CC1
InChIInChI=1S/C19H32N4O2/c1-14-6-7-18(25-5)17(12-14)16(3)21-19(24)20-15(2)13-23-10-8-22(4)9-11-23/h6-7,12,15-16H,8-11,13H2,1-5H3,(H2,20,21,24)/t15-,16-/m1/s1
InChIKeySTKMBQFVBMCLLA-HZPDHXFCSA-N
MW348.49 g/mol
LogP2.00
Rot. Bonds6

About 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 95759822) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
PubChem CID95759822
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)N[C@H](C)CN1CCN(C)CC1
InChIInChI=1S/C19H32N4O2/c1-14-6-7-18(25-5)17(12-14)16(3)21-19(24)20-15(2)13-23-10-8-22(4)9-11-23/h6-7,12,15-16H,8-11,13H2,1-5H3,(H2,20,21,24)/t15-,16-/m1/s1
InChIKeySTKMBQFVBMCLLA-HZPDHXFCSA-N
XLogP2.00
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(1-hydroxybutan-2-yl)-3-[1-(2-methoxy-5-methylphenyl)ethyl]urea
CID 110892420
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 60570260
1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
CID 97069761
2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 47116871
2-(2-methoxy-5-methylphenyl)-N-[(2R)-1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide
CID 51589916
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylurea
CID 41077139
4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
CID 122017293
4-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017282
N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108510494
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (CID 95759822) is 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is COc1ccc(C)cc1[C@@H](C)NC(=O)N[C@H](C)CN1CCN(C)CC1.
What is the InChIKey of 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is STKMBQFVBMCLLA-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14-6-7-18(25-5)17(12-14)16(3)21-19(24)20-15(2)13-23-10-8-22(4)9-11-23/h6-7,12,15-16H,8-11,13H2,1-5H3,(H2,20,21,24)/t15-,16-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 348.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 95759822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).