1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea

C29H41N3O4 — CID 11555038

IUPAC1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccccc1-c1ccc(C(C)(C)CCCCC(=O)N2CCOCC2)cc1O
InChIInChI=1S/C29H41N3O4/c1-21(2)31-28(35)30-20-22-9-5-6-10-24(22)25-13-12-23(19-26(25)33)29(3,4)14-8-7-11-27(34)32-15-17-36-18-16-32/h5-6,9-10,12-13,19,21,33H,7-8,11,14-18,20H2,1-4H3,(H2,30,31,35)
InChIKeyWXBLLNIQMCHXLT-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.96
Rot. Bonds10

About 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea

1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea (PubChem CID 11555038) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea
PubChem CID11555038
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccccc1-c1ccc(C(C)(C)CCCCC(=O)N2CCOCC2)cc1O
InChIInChI=1S/C29H41N3O4/c1-21(2)31-28(35)30-20-22-9-5-6-10-24(22)25-13-12-23(19-26(25)33)29(3,4)14-8-7-11-27(34)32-15-17-36-18-16-32/h5-6,9-10,12-13,19,21,33H,7-8,11,14-18,20H2,1-4H3,(H2,30,31,35)
InChIKeyWXBLLNIQMCHXLT-UHFFFAOYSA-N
XLogP4.96
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]furan-2-carboxamide
CID 11511736
N-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 11713364
6-[4-[2-(aminomethyl)phenyl]-3-cyclohex-2-en-1-yloxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
CID 143214345
5-methyl-5-[7-(2-methyl-6-morpholin-4-yl-6-oxohexan-2-yl)anthracen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 56636749
6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
CID 157210754
1-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 124616800
1-morpholin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 60649439
8-methyl-1-morpholin-4-yl-7-[[3-(trifluoromethyl)phenyl]methylamino]nonan-1-one
CID 21319333
N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 24541806
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
1-[(2-cyclopentyloxyphenyl)methyl]-3-(3-morpholin-4-yl-3-oxopropyl)urea
CID 51122736
1-(1-cyclopropylethyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 134001880

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea (CID 11555038) is 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccccc1-c1ccc(C(C)(C)CCCCC(=O)N2CCOCC2)cc1O.
What is the InChIKey of 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is WXBLLNIQMCHXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-21(2)31-28(35)30-20-22-9-5-6-10-24(22)25-13-12-23(19-26(25)33)29(3,4)14-8-7-11-27(34)32-15-17-36-18-16-32/h5-6,9-10,12-13,19,21,33H,7-8,11,14-18,20H2,1-4H3,(H2,30,31,35).
What are the key properties of 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea?
1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 495.66 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 11555038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).