3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide

C28H30N4O2 — CID 24819562

IUPAC3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(N)c2)cc1
InChIInChI=1S/C28H30N4O2/c1-20-7-9-21(10-8-20)19-30-27(33)23-11-12-26(24(29)17-23)32-15-13-28(14-16-32)18-25(31-34-28)22-5-3-2-4-6-22/h2-12,17H,13-16,18-19,29H2,1H3,(H,30,33)
InChIKeyJXZRDDMMIVCUCE-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.67
Rot. Bonds5

About 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide

3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide (PubChem CID 24819562) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide.

Molecular Properties

Compound Name3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
PubChem CID24819562
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(N)c2)cc1
InChIInChI=1S/C28H30N4O2/c1-20-7-9-21(10-8-20)19-30-27(33)23-11-12-26(24(29)17-23)32-15-13-28(14-16-32)18-25(31-34-28)22-5-3-2-4-6-22/h2-12,17H,13-16,18-19,29H2,1H3,(H,30,33)
InChIKeyJXZRDDMMIVCUCE-UHFFFAOYSA-N
XLogP4.67
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
CID 24978966
3-[(3-methoxybenzoyl)amino]-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide
CID 24816797
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
CID 69278103
N-[(4-methylphenyl)methyl]-3-(2-phenylethylcarbamoylamino)-4-pyrrolidin-1-ylbenzamide
CID 20964867
3-amino-4-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 16790226
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
N-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 59652423
3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 42632886
2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 76685034
N-[(4-methylphenyl)methyl]-2-(4-phenylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169913

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?
The IUPAC name of 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide (CID 24819562) is 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide.
What is the SMILES notation for 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?
The canonical SMILES for 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide is Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(N)c2)cc1.
What is the InChIKey of 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?
The InChIKey is JXZRDDMMIVCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20-7-9-21(10-8-20)19-30-27(33)23-11-12-26(24(29)17-23)32-15-13-28(14-16-32)18-25(31-34-28)22-5-3-2-4-6-22/h2-12,17H,13-16,18-19,29H2,1H3,(H,30,33).
What are the key properties of 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide?
3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-methylphenyl)methyl]-4-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)benzamide is sourced from PubChem (CID 24819562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).