2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide

C27H33ClN2O — CID 177027788

IUPAC2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide
SMILESCc1cccc(Cl)c1C(=O)/N=C1\C(C)CCc2cc(C3CCNCC3)ccc2C1(C)C
InChIInChI=1S/C27H33ClN2O/c1-17-6-5-7-23(28)24(17)26(31)30-25-18(2)8-9-21-16-20(19-12-14-29-15-13-19)10-11-22(21)27(25,3)4/h5-7,10-11,16,18-19,29H,8-9,12-15H2,1-4H3/b30-25+
InChIKeyAVOIDAADQJFHDC-QCWLDUFUSA-N
MW437.03 g/mol
LogP6.26
Rot. Bonds2

About 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide

2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide (PubChem CID 177027788) has the molecular formula C27H33ClN2O and a molecular weight of 437.03 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide.

Molecular Properties

Compound Name2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide
PubChem CID177027788
Molecular FormulaC27H33ClN2O
Molecular Weight437.03 g/mol
Exact Mass436.23
IUPAC Name2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide
SMILESCc1cccc(Cl)c1C(=O)/N=C1\C(C)CCc2cc(C3CCNCC3)ccc2C1(C)C
InChIInChI=1S/C27H33ClN2O/c1-17-6-5-7-23(28)24(17)26(31)30-25-18(2)8-9-21-16-20(19-12-14-29-15-13-19)10-11-22(21)27(25,3)4/h5-7,10-11,16,18-19,29H,8-9,12-15H2,1-4H3/b30-25+
InChIKeyAVOIDAADQJFHDC-QCWLDUFUSA-N
XLogP6.26
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide?
The IUPAC name of 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide (CID 177027788) is 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide.
What is the SMILES notation for 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide?
The canonical SMILES for 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide is Cc1cccc(Cl)c1C(=O)/N=C1\C(C)CCc2cc(C3CCNCC3)ccc2C1(C)C.
What is the InChIKey of 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide?
The InChIKey is AVOIDAADQJFHDC-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H33ClN2O/c1-17-6-5-7-23(28)24(17)26(31)30-25-18(2)8-9-21-16-20(19-12-14-29-15-13-19)10-11-22(21)27(25,3)4/h5-7,10-11,16,18-19,29H,8-9,12-15H2,1-4H3/b30-25+.
What are the key properties of 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide?
2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide has a molecular weight of 437.03 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-(5,5,7-trimethyl-2-piperidin-4-yl-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)benzamide is sourced from PubChem (CID 177027788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).