1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea

C20H20Cl2N4O2 — CID 121109546

IUPAC1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(NCC1CCN(c2nc3ccccc3o2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c21-15-6-5-14(11-16(15)22)24-19(27)23-12-13-7-9-26(10-8-13)20-25-17-3-1-2-4-18(17)28-20/h1-6,11,13H,7-10,12H2,(H2,23,24,27)
InChIKeyLDXGEYNFYRYHNB-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.17
Rot. Bonds4

About 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea

1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 121109546) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
PubChem CID121109546
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(NCC1CCN(c2nc3ccccc3o2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c21-15-6-5-14(11-16(15)22)24-19(27)23-12-13-7-9-26(10-8-13)20-25-17-3-1-2-4-18(17)28-20/h1-6,11,13H,7-10,12H2,(H2,23,24,27)
InChIKeyLDXGEYNFYRYHNB-UHFFFAOYSA-N
XLogP5.17
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-chlorobenzamide
CID 121109413
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-propan-2-ylurea
CID 121109518
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121108011
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 100676870
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 121109534
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide
CID 121109465
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-methylpropyl)oxamide
CID 121107967
1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea
CID 91814176
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea (CID 121109546) is 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea is O=C(NCC1CCN(c2nc3ccccc3o2)CC1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is LDXGEYNFYRYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c21-15-6-5-14(11-16(15)22)24-19(27)23-12-13-7-9-26(10-8-13)20-25-17-3-1-2-4-18(17)28-20/h1-6,11,13H,7-10,12H2,(H2,23,24,27).
What are the key properties of 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea?
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 419.31 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 121109546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).