1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea

C17H26N2O4 — CID 97252291

IUPAC1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea
SMILESCC(C)CCOc1cccc(NC(=O)NC[C@H]2CCOCO2)c1
InChIInChI=1S/C17H26N2O4/c1-13(2)6-9-22-15-5-3-4-14(10-15)19-17(20)18-11-16-7-8-21-12-23-16/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H2,18,19,20)/t16-/m1/s1
InChIKeyQZALODSKDHSYLD-MRXNPFEDSA-N
MW322.40 g/mol
LogP3.00
Rot. Bonds7

About 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea

1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea (PubChem CID 97252291) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea
PubChem CID97252291
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea
SMILESCC(C)CCOc1cccc(NC(=O)NC[C@H]2CCOCO2)c1
InChIInChI=1S/C17H26N2O4/c1-13(2)6-9-22-15-5-3-4-14(10-15)19-17(20)18-11-16-7-8-21-12-23-16/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H2,18,19,20)/t16-/m1/s1
InChIKeyQZALODSKDHSYLD-MRXNPFEDSA-N
XLogP3.00
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-methylsulfonylethoxy)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95299403
1-(3-hydroxybutyl)-3-[3-(3-methylbutoxy)phenyl]urea
CID 111336903
4-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836756
2-[3-(3-methylbutoxy)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2324006
2-[3-(3-methylbutoxy)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 5059346
N-[3-(3-methylbutoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828556
(2S,5R)-5-(aminomethyl)-N-[3-(3-methylbutoxy)phenyl]oxolane-2-carboxamide
CID 120790166
2-chloro-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 112501859
3-amino-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 39353480
2-[3-(oxolan-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 62822807
N-[3-(3-methylbutoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119306015
4-ethoxy-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097294

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea?
The IUPAC name of 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea (CID 97252291) is 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea.
What is the SMILES notation for 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea?
The canonical SMILES for 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea is CC(C)CCOc1cccc(NC(=O)NC[C@H]2CCOCO2)c1.
What is the InChIKey of 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea?
The InChIKey is QZALODSKDHSYLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-13(2)6-9-22-15-5-3-4-14(10-15)19-17(20)18-11-16-7-8-21-12-23-16/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H2,18,19,20)/t16-/m1/s1.
What are the key properties of 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea?
1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea has a molecular weight of 322.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-1,3-dioxan-4-yl]methyl]-3-[3-(3-methylbutoxy)phenyl]urea is sourced from PubChem (CID 97252291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).