1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea

C20H32N4O4 — CID 40517892

IUPAC1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea
SMILESCOc1ccc(CN2C(=O)N(C(C)C)[C@@H](N(O)C(=O)NC(C)C)C2(C)C)cc1
InChIInChI=1S/C20H32N4O4/c1-13(2)21-18(25)24(27)17-20(5,6)22(19(26)23(17)14(3)4)12-15-8-10-16(28-7)11-9-15/h8-11,13-14,17,27H,12H2,1-7H3,(H,21,25)/t17-/m0/s1
InChIKeyURCZJBJDZHNWDN-KRWDZBQOSA-N
MW392.50 g/mol
LogP3.26
Rot. Bonds6

About 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea

1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea (PubChem CID 40517892) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea
PubChem CID40517892
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea
SMILESCOc1ccc(CN2C(=O)N(C(C)C)[C@@H](N(O)C(=O)NC(C)C)C2(C)C)cc1
InChIInChI=1S/C20H32N4O4/c1-13(2)21-18(25)24(27)17-20(5,6)22(19(26)23(17)14(3)4)12-15-8-10-16(28-7)11-9-15/h8-11,13-14,17,27H,12H2,1-7H3,(H,21,25)/t17-/m0/s1
InChIKeyURCZJBJDZHNWDN-KRWDZBQOSA-N
XLogP3.26
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1-[3-(3-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 3720965
1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98377381
3-(3-chlorophenyl)-1-[(4R)-3-(3-chlorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 98379520
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate
CID 101254753
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 53279539
[(4R,7R)-7-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3,4,5,6-tetrahydro-2H-benzotriazol-3-ium-4-yl] N-propan-2-ylcarbamate
CID 144590837
N-[(4-methoxyphenyl)methyl]-N'-propan-2-ylpropanediamide
CID 108940806
(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
4-(1-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146157496
1-[(6-methoxynaphthalen-2-yl)methyl]-3-propan-2-ylurea
CID 24612075

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea (CID 40517892) is 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea is COc1ccc(CN2C(=O)N(C(C)C)[C@@H](N(O)C(=O)NC(C)C)C2(C)C)cc1.
What is the InChIKey of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea?
The InChIKey is URCZJBJDZHNWDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-13(2)21-18(25)24(27)17-20(5,6)22(19(26)23(17)14(3)4)12-15-8-10-16(28-7)11-9-15/h8-11,13-14,17,27H,12H2,1-7H3,(H,21,25)/t17-/m0/s1.
What are the key properties of 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea?
1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea has a molecular weight of 392.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 40517892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).