[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate

C27H45N3O2 — CID 175175099

IUPAC[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate
SMILESCCCCCCCCCC(C)C(=O)OC1NCCCC12CCN(c1ccc(N)cc1)CC2
InChIInChI=1S/C27H45N3O2/c1-3-4-5-6-7-8-9-11-22(2)25(31)32-26-27(16-10-19-29-26)17-20-30(21-18-27)24-14-12-23(28)13-15-24/h12-15,22,26,29H,3-11,16-21,28H2,1-2H3
InChIKeyUCFOWILGXDFHQY-UHFFFAOYSA-N
MW443.68 g/mol
LogP5.88
Rot. Bonds11

About [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate

[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate (PubChem CID 175175099) has the molecular formula C27H45N3O2 and a molecular weight of 443.68 g/mol. Its IUPAC name is [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate.

Molecular Properties

Compound Name[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate
PubChem CID175175099
Molecular FormulaC27H45N3O2
Molecular Weight443.68 g/mol
Exact Mass443.35
IUPAC Name[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate
SMILESCCCCCCCCCC(C)C(=O)OC1NCCCC12CCN(c1ccc(N)cc1)CC2
InChIInChI=1S/C27H45N3O2/c1-3-4-5-6-7-8-9-11-22(2)25(31)32-26-27(16-10-19-29-26)17-20-30(21-18-27)24-14-12-23(28)13-15-24/h12-15,22,26,29H,3-11,16-21,28H2,1-2H3
InChIKeyUCFOWILGXDFHQY-UHFFFAOYSA-N
XLogP5.88
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate with MolForge

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Related Compounds

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CID 175112914
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[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
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[2,4-bis(4-methoxyphenyl)-3-(2-methylheptanoyloxy)cyclobutyl] 2-methylheptanoate
CID 157251486
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 18655697
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
CID 18431257
2-methyl-1-pyrrolidin-2-yloctan-1-one
CID 170267083

Frequently Asked Questions

What is the IUPAC name of [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate?
The IUPAC name of [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate (CID 175175099) is [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate.
What is the SMILES notation for [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate?
The canonical SMILES for [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate is CCCCCCCCCC(C)C(=O)OC1NCCCC12CCN(c1ccc(N)cc1)CC2.
What is the InChIKey of [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate?
The InChIKey is UCFOWILGXDFHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O2/c1-3-4-5-6-7-8-9-11-22(2)25(31)32-26-27(16-10-19-29-26)17-20-30(21-18-27)24-14-12-23(28)13-15-24/h12-15,22,26,29H,3-11,16-21,28H2,1-2H3.
What are the key properties of [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate?
[9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate has a molecular weight of 443.68 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-aminophenyl)-2,9-diazaspiro[5.5]undecan-1-yl] 2-methylundecanoate is sourced from PubChem (CID 175175099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).