4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide

C28H39N3O3 — CID 142821719

IUPAC4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide
SMILESCCC1=CC=C(CCNC(=O)C2(Cc3ccccc3)CCN(C(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C28H39N3O3/c1-2-23-8-10-24(11-9-23)12-15-29-26(32)28(22-25-6-4-3-5-7-25)13-16-30(17-14-28)27(33)31-18-20-34-21-19-31/h3-8,10H,2,9,11-22H2,1H3,(H,29,32)
InChIKeyBCCJBAZONGJQFU-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.33
Rot. Bonds7

About 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide

4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide (PubChem CID 142821719) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide
PubChem CID142821719
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide
SMILESCCC1=CC=C(CCNC(=O)C2(Cc3ccccc3)CCN(C(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C28H39N3O3/c1-2-23-8-10-24(11-9-23)12-15-29-26(32)28(22-25-6-4-3-5-7-25)13-16-30(17-14-28)27(33)31-18-20-34-21-19-31/h3-8,10H,2,9,11-22H2,1H3,(H,29,32)
InChIKeyBCCJBAZONGJQFU-UHFFFAOYSA-N
XLogP4.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
CID 23600607
4-benzyl-N-[2-(4-ethylphenyl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
CID 23600598
4-benzyl-N-[2-(3,4-dichlorophenyl)ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 23600576
4-benzyl-1-(3-phenylpropanoyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 23600561
4-(cyclohexa-1,3,4,5-tetraen-1-ylmethyl)-N-[2-(4-ethylphenyl)ethyl]-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxamide
CID 142821564
4-ethyl-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 63126334
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
1-[(2-aminoacetyl)-benzylsulfamoyl]-4-benzyl-N-[2-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 59813901
N-(2-phenylethyl)-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 129455017
2,2-dimethyl-1-[(3S)-3-(morpholine-4-carbonyl)-3-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 92551617
N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 110084047
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide (CID 142821719) is 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide is CCC1=CC=C(CCNC(=O)C2(Cc3ccccc3)CCN(C(=O)N3CCOCC3)CC2)CC1.
What is the InChIKey of 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is BCCJBAZONGJQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-2-23-8-10-24(11-9-23)12-15-29-26(32)28(22-25-6-4-3-5-7-25)13-16-30(17-14-28)27(33)31-18-20-34-21-19-31/h3-8,10H,2,9,11-22H2,1H3,(H,29,32).
What are the key properties of 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide?
4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl]-1-(morpholine-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 142821719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).