1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea

C27H38N2O3 — CID 163436088

IUPAC1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea
SMILESCc1cccc(OC[C@H](CCOc2ccccc2)NC(=O)NC2CCCCCCCC2)c1
InChIInChI=1S/C27H38N2O3/c1-22-12-11-17-26(20-22)32-21-24(18-19-31-25-15-9-6-10-16-25)29-27(30)28-23-13-7-4-2-3-5-8-14-23/h6,9-12,15-17,20,23-24H,2-5,7-8,13-14,18-19,21H2,1H3,(H2,28,29,30)/t24-/m0/s1
InChIKeyAUPNVABGHDCGLU-DEOSSOPVSA-N
MW438.61 g/mol
LogP6.01
Rot. Bonds9

About 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea

1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea (PubChem CID 163436088) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea.

Molecular Properties

Compound Name1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea
PubChem CID163436088
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea
SMILESCc1cccc(OC[C@H](CCOc2ccccc2)NC(=O)NC2CCCCCCCC2)c1
InChIInChI=1S/C27H38N2O3/c1-22-12-11-17-26(20-22)32-21-24(18-19-31-25-15-9-6-10-16-25)29-27(30)28-23-13-7-4-2-3-5-8-14-23/h6,9-12,15-17,20,23-24H,2-5,7-8,13-14,18-19,21H2,1H3,(H2,28,29,30)/t24-/m0/s1
InChIKeyAUPNVABGHDCGLU-DEOSSOPVSA-N
XLogP6.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea with MolForge

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Related Compounds

1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
1-cyclohexyl-3-[(2S)-1-phenoxypropan-2-yl]urea
CID 94192179
2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
N-cyclopentyl-2-[2-(3-methylphenoxy)ethylamino]propanamide
CID 60654093
N-cyclododecyl-2-(3-methylphenoxy)propanamide
CID 3912808
N-cyclooctyl-2-(3-methylphenoxy)propanamide
CID 2976571
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
CID 117245719
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
[4-(3-methylphenoxy)-1-phenylbutan-2-yl]hydrazine
CID 105283208
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
(2S)-N-cyclohexyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585608
1-methoxy-N-methyl-4-(3-methylphenoxy)butan-2-amine
CID 105165685

Frequently Asked Questions

What is the IUPAC name of 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea?
The IUPAC name of 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea (CID 163436088) is 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea.
What is the SMILES notation for 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea?
The canonical SMILES for 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea is Cc1cccc(OC[C@H](CCOc2ccccc2)NC(=O)NC2CCCCCCCC2)c1.
What is the InChIKey of 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea?
The InChIKey is AUPNVABGHDCGLU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-22-12-11-17-26(20-22)32-21-24(18-19-31-25-15-9-6-10-16-25)29-27(30)28-23-13-7-4-2-3-5-8-14-23/h6,9-12,15-17,20,23-24H,2-5,7-8,13-14,18-19,21H2,1H3,(H2,28,29,30)/t24-/m0/s1.
What are the key properties of 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea?
1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea has a molecular weight of 438.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclononyl-3-[(2S)-1-(3-methylphenoxy)-4-phenoxybutan-2-yl]urea is sourced from PubChem (CID 163436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).