1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea

C25H37N3O4 — CID 91909292

IUPAC1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)CC(N(C(=O)NC(C)C)C2CC2)CCO3)cc1
InChIInChI=1S/C25H37N3O4/c1-18(2)26-24(30)28(20-6-7-20)21-10-15-32-25(16-21)11-13-27(14-12-25)23(29)17-31-22-8-4-19(3)5-9-22/h4-5,8-9,18,20-21H,6-7,10-17H2,1-3H3,(H,26,30)
InChIKeyLBMMIEIGNRNFIH-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.50
Rot. Bonds6

About 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea

1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea (PubChem CID 91909292) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
PubChem CID91909292
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)CC(N(C(=O)NC(C)C)C2CC2)CCO3)cc1
InChIInChI=1S/C25H37N3O4/c1-18(2)26-24(30)28(20-6-7-20)21-10-15-32-25(16-21)11-13-27(14-12-25)23(29)17-31-22-8-4-19(3)5-9-22/h4-5,8-9,18,20-21H,6-7,10-17H2,1-3H3,(H,26,30)
InChIKeyLBMMIEIGNRNFIH-UHFFFAOYSA-N
XLogP3.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-ethyl-1-[9-[2-(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 91909261
4-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-phenyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919901
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-(2,5-difluorophenoxy)-1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131696926
4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919151
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108557001
1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-(4-methylphenoxy)ethanone
CID 171907543
2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea (CID 91909292) is 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea is Cc1ccc(OCC(=O)N2CCC3(CC2)CC(N(C(=O)NC(C)C)C2CC2)CCO3)cc1.
What is the InChIKey of 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
The InChIKey is LBMMIEIGNRNFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-18(2)26-24(30)28(20-6-7-20)21-10-15-32-25(16-21)11-13-27(14-12-25)23(29)17-31-22-8-4-19(3)5-9-22/h4-5,8-9,18,20-21H,6-7,10-17H2,1-3H3,(H,26,30).
What are the key properties of 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea?
1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea has a molecular weight of 443.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[9-[2-(4-methylphenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 91909292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).