(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C18H26N2O — CID 6952943

IUPAC(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C18H26N2O/c1-3-20(4-2)16-9-7-15(8-10-16)19-18(21)17-12-13-5-6-14(17)11-13/h7-10,13-14,17H,3-6,11-12H2,1-2H3,(H,19,21)/t13-,14-,17+/m0/s1
InChIKeyKHTYTECZYNVANU-GRDNDAEWSA-N
MW286.42 g/mol
LogP3.91
Rot. Bonds5

About (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 6952943) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID6952943
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C18H26N2O/c1-3-20(4-2)16-9-7-15(8-10-16)19-18(21)17-12-13-5-6-14(17)11-13/h7-10,13-14,17H,3-6,11-12H2,1-2H3,(H,19,21)/t13-,14-,17+/m0/s1
InChIKeyKHTYTECZYNVANU-GRDNDAEWSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
(1S,2S,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7101788
(1S,2S,4S)-N-(4-butylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7102723
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
1-N-[4-(diethylamino)phenyl]-2-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142108
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849
N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 114310290
N-[4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124816
2-amino-N-[4-(diethylamino)phenyl]cyclohexane-1-carboxamide
CID 64823135
N-[4-(3-hydroxyprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60805037

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 6952943) is (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is CCN(CC)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KHTYTECZYNVANU-GRDNDAEWSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-20(4-2)16-9-7-15(8-10-16)19-18(21)17-12-13-5-6-14(17)11-13/h7-10,13-14,17H,3-6,11-12H2,1-2H3,(H,19,21)/t13-,14-,17+/m0/s1.
What are the key properties of (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 286.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 6952943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).