N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide

C17H24N2O — CID 11173330

IUPACN-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H24N2O/c1-11(20)18-17-14-5-4-13(10-14)16(17)12-6-8-15(9-7-12)19(2)3/h6-9,13-14,16-17H,4-5,10H2,1-3H3,(H,18,20)/t13-,14+,16-,17-/m1/s1
InChIKeyZGMVVLUUPCAHJK-YALNPMBYSA-N
MW272.39 g/mol
LogP2.77
Rot. Bonds3

About N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide

N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 11173330) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID11173330
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCC(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H24N2O/c1-11(20)18-17-14-5-4-13(10-14)16(17)12-6-8-15(9-7-12)19(2)3/h6-9,13-14,16-17H,4-5,10H2,1-3H3,(H,18,20)/t13-,14+,16-,17-/m1/s1
InChIKeyZGMVVLUUPCAHJK-YALNPMBYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide (CID 11173330) is N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide is CC(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is ZGMVVLUUPCAHJK-YALNPMBYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11(20)18-17-14-5-4-13(10-14)16(17)12-6-8-15(9-7-12)19(2)3/h6-9,13-14,16-17H,4-5,10H2,1-3H3,(H,18,20)/t13-,14+,16-,17-/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide?
N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 272.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 11173330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).