trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide

C17H24N3O+ — CID 7114982

IUPACtrans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide
SMILESCC[NH+]1CCC(=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C17H23N3O/c1-2-20-10-8-14(9-11-20)18-19-17(21)16-12-15(16)13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3,(H,19,21)/p+1/t15-,16+/m1/s1
InChIKeyRMYOCFMZUYVMAS-CVEARBPZSA-O
MW286.40 g/mol
LogP0.96
Rot. Bonds4

About trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 7114982) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide
PubChem CID7114982
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Nametrans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide
SMILESCC[NH+]1CCC(=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C17H23N3O/c1-2-20-10-8-14(9-11-20)18-19-17(21)16-12-15(16)13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3,(H,19,21)/p+1/t15-,16+/m1/s1
InChIKeyRMYOCFMZUYVMAS-CVEARBPZSA-O
XLogP0.96
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide (CID 7114982) is trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide is CC[NH+]1CCC(=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is RMYOCFMZUYVMAS-CVEARBPZSA-O. The full InChI is InChI=1S/C17H23N3O/c1-2-20-10-8-14(9-11-20)18-19-17(21)16-12-15(16)13-6-4-3-5-7-13/h3-7,15-16H,2,8-12H2,1H3,(H,19,21)/p+1/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 7114982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).