1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C19H29N3O3 — CID 95568822

IUPAC1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@@H](NC(=O)N(C)C[C@@H]1CCCO1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H29N3O3/c1-15(20-19(23)21(2)14-18-4-3-11-25-18)16-5-7-17(8-6-16)22-9-12-24-13-10-22/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,20,23)/t15-,18+/m1/s1
InChIKeyVVJCHPWLNLPPQZ-QAPCUYQASA-N
MW347.46 g/mol
LogP2.40
Rot. Bonds5

About 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95568822) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95568822
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESC[C@@H](NC(=O)N(C)C[C@@H]1CCCO1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H29N3O3/c1-15(20-19(23)21(2)14-18-4-3-11-25-18)16-5-7-17(8-6-16)22-9-12-24-13-10-22/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,20,23)/t15-,18+/m1/s1
InChIKeyVVJCHPWLNLPPQZ-QAPCUYQASA-N
XLogP2.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 122150742
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 100856435
1-methyl-3-(1-naphthalen-1-ylethyl)-1-(oxan-2-ylmethyl)urea
CID 86826830
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
N-[1-(4-hydroxyphenyl)ethyl]acetamide;1-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine
CID 144603074
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8681921
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 30405125
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 30405119
N-[[(2S)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812050
N-[[(2R)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812051

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 95568822) is 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is C[C@@H](NC(=O)N(C)C[C@@H]1CCCO1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is VVJCHPWLNLPPQZ-QAPCUYQASA-N. The full InChI is InChI=1S/C19H29N3O3/c1-15(20-19(23)21(2)14-18-4-3-11-25-18)16-5-7-17(8-6-16)22-9-12-24-13-10-22/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,20,23)/t15-,18+/m1/s1.
What are the key properties of 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 347.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95568822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).