1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

C20H29N3O4 — CID 126441875

IUPAC1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
SMILESCc1ccccc1CN(C[C@H]1CCCO1)C(=O)NCCN1CCCOC1=O
InChIInChI=1S/C20H29N3O4/c1-16-6-2-3-7-17(16)14-23(15-18-8-4-12-26-18)19(24)21-9-11-22-10-5-13-27-20(22)25/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyZTYSWSBNFKYMPF-GOSISDBHSA-N
MW375.47 g/mol
LogP2.53
Rot. Bonds7

About 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea (PubChem CID 126441875) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
PubChem CID126441875
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
SMILESCc1ccccc1CN(C[C@H]1CCCO1)C(=O)NCCN1CCCOC1=O
InChIInChI=1S/C20H29N3O4/c1-16-6-2-3-7-17(16)14-23(15-18-8-4-12-26-18)19(24)21-9-11-22-10-5-13-27-20(22)25/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyZTYSWSBNFKYMPF-GOSISDBHSA-N
XLogP2.53
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-6-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 131930751
N-[(2-methylphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 99948704
1-[(2-methoxyphenyl)methyl]-3-[2-(N-methylanilino)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 78886130
N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 74248985
1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]-3-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 95762745
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 94594071
N-[(2-methylphenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 131897549
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 74246165
(2R)-4-methyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125170393
N-[(2-hydroxyphenyl)methyl]-1,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carboxamide
CID 95771309
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 55770012
N-[(2-hydroxyphenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520041

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea (CID 126441875) is 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea is Cc1ccccc1CN(C[C@H]1CCCO1)C(=O)NCCN1CCCOC1=O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
The InChIKey is ZTYSWSBNFKYMPF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-16-6-2-3-7-17(16)14-23(15-18-8-4-12-26-18)19(24)21-9-11-22-10-5-13-27-20(22)25/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,21,24)/t18-/m1/s1.
What are the key properties of 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea?
1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea has a molecular weight of 375.47 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea is sourced from PubChem (CID 126441875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).