1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

C18H28N4O2 — CID 96516481

IUPAC1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCN1CCN(C)[C@H](CNC(=O)N[C@@H]2CCCOc3ccccc32)C1
InChIInChI=1S/C18H28N4O2/c1-21-9-10-22(2)14(13-21)12-19-18(23)20-16-7-5-11-24-17-8-4-3-6-15(16)17/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3,(H2,19,20,23)/t14-,16-/m1/s1
InChIKeyUVCDNRDOBUBWRT-GDBMZVCRSA-N
MW332.45 g/mol
LogP1.45
Rot. Bonds3

About 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (PubChem CID 96516481) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
PubChem CID96516481
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCN1CCN(C)[C@H](CNC(=O)N[C@@H]2CCCOc3ccccc32)C1
InChIInChI=1S/C18H28N4O2/c1-21-9-10-22(2)14(13-21)12-19-18(23)20-16-7-5-11-24-17-8-4-3-6-15(16)17/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3,(H2,19,20,23)/t14-,16-/m1/s1
InChIKeyUVCDNRDOBUBWRT-GDBMZVCRSA-N
XLogP1.45
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94553767
1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 167867977
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
(2R,3S)-2-ethyl-1-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidine-3-carboxamide
CID 125421792
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 95612422
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
CID 52532633

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The IUPAC name of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (CID 96516481) is 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.
What is the SMILES notation for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The canonical SMILES for 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is CN1CCN(C)[C@H](CNC(=O)N[C@@H]2CCCOc3ccccc32)C1.
What is the InChIKey of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The InChIKey is UVCDNRDOBUBWRT-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-21-9-10-22(2)14(13-21)12-19-18(23)20-16-7-5-11-24-17-8-4-3-6-15(16)17/h3-4,6,8,14,16H,5,7,9-13H2,1-2H3,(H2,19,20,23)/t14-,16-/m1/s1.
What are the key properties of 1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea has a molecular weight of 332.45 g/mol, XLogP of 1.45, 3 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-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is sourced from PubChem (CID 96516481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).