1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea

C19H25N3O2 — CID 125174332

IUPAC1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
SMILESCc1c(NC(=O)N(C)C[C@@H]2CCCCO2)cccc1-n1cccc1
InChIInChI=1S/C19H25N3O2/c1-15-17(9-7-10-18(15)22-11-4-5-12-22)20-19(23)21(2)14-16-8-3-6-13-24-16/h4-5,7,9-12,16H,3,6,8,13-14H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyDSYYRIKFXAONTI-INIZCTEOSA-N
MW327.43 g/mol
LogP3.82
Rot. Bonds4

About 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea

1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea (PubChem CID 125174332) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
PubChem CID125174332
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
SMILESCc1c(NC(=O)N(C)C[C@@H]2CCCCO2)cccc1-n1cccc1
InChIInChI=1S/C19H25N3O2/c1-15-17(9-7-10-18(15)22-11-4-5-12-22)20-19(23)21(2)14-16-8-3-6-13-24-16/h4-5,7,9-12,16H,3,6,8,13-14H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyDSYYRIKFXAONTI-INIZCTEOSA-N
XLogP3.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichloro-3-methylphenyl)-1-methyl-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125165219
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597649
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
N,N-dimethyl-2-[2-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]acetamide
CID 95258985
1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 124572395
1-methyl-1-(oxan-2-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 118786796
3-(2-bromo-4-methylphenyl)-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 51094112
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
2-(oxolan-2-ylmethylamino)-N-(2-pyrrol-1-ylphenyl)acetamide
CID 645953
1-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95280116
N-methyl-2-(methylamino)-N-(oxan-2-ylmethyl)benzamide
CID 61436480
3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61436031

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea?
The IUPAC name of 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea (CID 125174332) is 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea is Cc1c(NC(=O)N(C)C[C@@H]2CCCCO2)cccc1-n1cccc1.
What is the InChIKey of 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea?
The InChIKey is DSYYRIKFXAONTI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-15-17(9-7-10-18(15)22-11-4-5-12-22)20-19(23)21(2)14-16-8-3-6-13-24-16/h4-5,7,9-12,16H,3,6,8,13-14H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea?
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea has a molecular weight of 327.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea is sourced from PubChem (CID 125174332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).