N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C31H46N2O3 — CID 19241488

IUPACN-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)NC3CCCCCCCCCCC3)C1=O)C2(C)C
InChIInChI=1S/C31H46N2O3/c1-30(2)25-20-21-31(30,3)29(36)33(28(25)35)26(22-23-16-12-11-13-17-23)27(34)32-24-18-14-9-7-5-4-6-8-10-15-19-24/h11-13,16-17,24-26H,4-10,14-15,18-22H2,1-3H3,(H,32,34)
InChIKeyKXDSVKXCLLQPKV-UHFFFAOYSA-N
MW494.72 g/mol
LogP6.20
Rot. Bonds5

About N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19241488) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound NameN-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID19241488
Molecular FormulaC31H46N2O3
Molecular Weight494.72 g/mol
Exact Mass494.35
IUPAC NameN-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)NC3CCCCCCCCCCC3)C1=O)C2(C)C
InChIInChI=1S/C31H46N2O3/c1-30(2)25-20-21-31(30,3)29(36)33(28(25)35)26(22-23-16-12-11-13-17-23)27(34)32-24-18-14-9-7-5-4-6-8-10-15-19-24/h11-13,16-17,24-26H,4-10,14-15,18-22H2,1-3H3,(H,32,34)
InChIKeyKXDSVKXCLLQPKV-UHFFFAOYSA-N
XLogP6.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241511
N-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241561
N-naphthalen-1-yl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241605
N-(4-ethoxyphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241516
N-(3-methylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241494
ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate
CID 19241527
2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19241565
N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241612
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11893024
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241589
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241646

Frequently Asked Questions

What is the IUPAC name of N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19241488) is N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)NC3CCCCCCCCCCC3)C1=O)C2(C)C.
What is the InChIKey of N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is KXDSVKXCLLQPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O3/c1-30(2)25-20-21-31(30,3)29(36)33(28(25)35)26(22-23-16-12-11-13-17-23)27(34)32-24-18-14-9-7-5-4-6-8-10-15-19-24/h11-13,16-17,24-26H,4-10,14-15,18-22H2,1-3H3,(H,32,34).
What are the key properties of N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 494.72 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19241488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).