1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea

C17H25N3O4 — CID 95614995

IUPAC1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCOc1ccc(OC(C)C)c(NC(=O)N[C@H]2CCCCNC2=O)c1
InChIInChI=1S/C17H25N3O4/c1-11(2)24-15-8-7-12(23-3)10-14(15)20-17(22)19-13-6-4-5-9-18-16(13)21/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,18,21)(H2,19,20,22)/t13-/m0/s1
InChIKeyRHJFSXRQWLTCJE-ZDUSSCGKSA-N
MW335.40 g/mol
LogP2.27
Rot. Bonds5

About 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea

1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 95614995) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID95614995
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCOc1ccc(OC(C)C)c(NC(=O)N[C@H]2CCCCNC2=O)c1
InChIInChI=1S/C17H25N3O4/c1-11(2)24-15-8-7-12(23-3)10-14(15)20-17(22)19-13-6-4-5-9-18-16(13)21/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,18,21)(H2,19,20,22)/t13-/m0/s1
InChIKeyRHJFSXRQWLTCJE-ZDUSSCGKSA-N
XLogP2.27
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea with MolForge

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Related Compounds

1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 71935595
1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030553
N-cyclopropyl-2-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoylamino]acetamide
CID 56803361
1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 51961629
(3R)-N-(2,5-dimethoxyphenyl)-2-oxopiperidine-3-carboxamide
CID 807343
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
N-[2-methoxy-5-[[(3S)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 37305986
1-(2-methoxy-3-pyridinyl)-3-[(3R)-2-oxopiperidin-3-yl]urea
CID 94796982
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823
(2R)-2-(4-cyanophenoxy)-N-[(3S)-2-oxopiperidin-3-yl]propanamide
CID 94818114

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea (CID 95614995) is 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea is COc1ccc(OC(C)C)c(NC(=O)N[C@H]2CCCCNC2=O)c1.
What is the InChIKey of 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is RHJFSXRQWLTCJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)24-15-8-7-12(23-3)10-14(15)20-17(22)19-13-6-4-5-9-18-16(13)21/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,18,21)(H2,19,20,22)/t13-/m0/s1.
What are the key properties of 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 335.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 95614995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).