1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide

C22H29N3O3 — CID 154870929

IUPAC1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide
SMILESC=CC(=O)NCCNC(=O)C1CCCN(C(=O)CC2CCc3ccccc32)C1
InChIInChI=1S/C22H29N3O3/c1-2-20(26)23-11-12-24-22(28)18-7-5-13-25(15-18)21(27)14-17-10-9-16-6-3-4-8-19(16)17/h2-4,6,8,17-18H,1,5,7,9-15H2,(H,23,26)(H,24,28)
InChIKeyHSQPBMMQAAVCMH-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.76
Rot. Bonds7

About 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide

1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide (PubChem CID 154870929) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide
PubChem CID154870929
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide
SMILESC=CC(=O)NCCNC(=O)C1CCCN(C(=O)CC2CCc3ccccc32)C1
InChIInChI=1S/C22H29N3O3/c1-2-20(26)23-11-12-24-22(28)18-7-5-13-25(15-18)21(27)14-17-10-9-16-6-3-4-8-19(16)17/h2-4,6,8,17-18H,1,5,7,9-15H2,(H,23,26)(H,24,28)
InChIKeyHSQPBMMQAAVCMH-UHFFFAOYSA-N
XLogP1.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002
(3R)-1-(pyrrolidine-1-carbonyl)-N-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]piperidine-3-carboxamide
CID 51942286
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95770227
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95770230
N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
CID 119481987
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 95769931
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 119411829
2-[1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178470
N-(2-benzamidoethyl)-1-propanoylpiperidine-3-carboxamide
CID 47049072

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide (CID 154870929) is 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide is C=CC(=O)NCCNC(=O)C1CCCN(C(=O)CC2CCc3ccccc32)C1.
What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide?
The InChIKey is HSQPBMMQAAVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-20(26)23-11-12-24-22(28)18-7-5-13-25(15-18)21(27)14-17-10-9-16-6-3-4-8-19(16)17/h2-4,6,8,17-18H,1,5,7,9-15H2,(H,23,26)(H,24,28).
What are the key properties of 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide?
1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 154870929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).