(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide

C16H21N3O2 — CID 124868392

IUPAC(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-17-16(21)19-13-9-8-11(10-13)14(19)15(20)18-12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,17,21)(H,18,20)/t11-,13-,14-/m0/s1
InChIKeyHSJLVSLZFWKTDX-UBHSHLNASA-N
MW287.36 g/mol
LogP2.21
Rot. Bonds3

About (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide

(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 124868392) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID124868392
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-17-16(21)19-13-9-8-11(10-13)14(19)15(20)18-12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,17,21)(H,18,20)/t11-,13-,14-/m0/s1
InChIKeyHSJLVSLZFWKTDX-UBHSHLNASA-N
XLogP2.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 124868212
(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 124735645
ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 51016810
N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86809339
2-(cyclopropanecarbonyl)-N-(2-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 86809220
N-ethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
CID 122270460
potassium (1R,3S,4S)-2-[(1-benzylpyrazol-4-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 167754554
3-methyl-N-phenyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 3050914
1-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 9134673
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
2-acetyl-N-(2-oxoethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144871403
ethyl N-[(1R)-2-[3-[[3-[8-[3-[[2-[2-(ethoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]-3,3,7,7-tetramethyl-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 155715841

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 124868392) is (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide is CCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is HSJLVSLZFWKTDX-UBHSHLNASA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-17-16(21)19-13-9-8-11(10-13)14(19)15(20)18-12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3,(H,17,21)(H,18,20)/t11-,13-,14-/m0/s1.
What are the key properties of (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide?
(1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-2-N-ethyl-3-N-phenyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 124868392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).