N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide

C18H25NO — CID 883218

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C18H25NO/c1-18(2,3)15-8-6-13(7-9-15)17(20)19-16-11-12-4-5-14(16)10-12/h6-9,12,14,16H,4-5,10-11H2,1-3H3,(H,19,20)/t12-,14+,16+/m1/s1
InChIKeyMQCKIWHLRVCIAY-INWMFGNUSA-N
MW271.40 g/mol
LogP3.90
Rot. Bonds2

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide (PubChem CID 883218) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide
PubChem CID883218
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C18H25NO/c1-18(2,3)15-8-6-13(7-9-15)17(20)19-16-11-12-4-5-14(16)10-12/h6-9,12,14,16H,4-5,10-11H2,1-3H3,(H,19,20)/t12-,14+,16+/m1/s1
InChIKeyMQCKIWHLRVCIAY-INWMFGNUSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide (CID 883218) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide?
The InChIKey is MQCKIWHLRVCIAY-INWMFGNUSA-N. The full InChI is InChI=1S/C18H25NO/c1-18(2,3)15-8-6-13(7-9-15)17(20)19-16-11-12-4-5-14(16)10-12/h6-9,12,14,16H,4-5,10-11H2,1-3H3,(H,19,20)/t12-,14+,16+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide has a molecular weight of 271.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-tert-butylbenzamide is sourced from PubChem (CID 883218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).