1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide

C21H30N2O2 — CID 95287998

IUPAC1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)N[C@H]2CCCCc3ccccc32)CC1
InChIInChI=1S/C21H30N2O2/c1-2-7-20(24)23-14-12-17(13-15-23)21(25)22-19-11-6-4-9-16-8-3-5-10-18(16)19/h3,5,8,10,17,19H,2,4,6-7,9,11-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyDCJVRWNFSBZLQI-IBGZPJMESA-N
MW342.48 g/mol
LogP3.61
Rot. Bonds4

About 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide

1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide (PubChem CID 95287998) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide
PubChem CID95287998
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)N[C@H]2CCCCc3ccccc32)CC1
InChIInChI=1S/C21H30N2O2/c1-2-7-20(24)23-14-12-17(13-15-23)21(25)22-19-11-6-4-9-16-8-3-5-10-18(16)19/h3,5,8,10,17,19H,2,4,6-7,9,11-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyDCJVRWNFSBZLQI-IBGZPJMESA-N
XLogP3.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-ethylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 17435645
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
1-(4-methylbenzoyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 131896030
1-[(4-methylphenyl)methyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 94024025
1-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-1,4-dicarboxamide
CID 95351345
1-(dimethylsulfamoyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 93487580
N-(2,3-dihydro-1H-inden-1-yl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 51273823
N-(2,3-dihydro-1H-inden-1-yl)cyclobutanecarboxamide
CID 47129715
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 54412767
1-[(3-methylphenyl)methyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 94024023
1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 22521198
1-[(2-methylphenyl)methylsulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 43875237

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide (CID 95287998) is 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide is CCCC(=O)N1CCC(C(=O)N[C@H]2CCCCc3ccccc32)CC1.
What is the InChIKey of 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide?
The InChIKey is DCJVRWNFSBZLQI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-7-20(24)23-14-12-17(13-15-23)21(25)22-19-11-6-4-9-16-8-3-5-10-18(16)19/h3,5,8,10,17,19H,2,4,6-7,9,11-15H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide?
1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide has a molecular weight of 342.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 95287998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).