trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C25H23N3O — CID 6577123

IUPACtrans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCn1c2ccccc2c2cc(/C=N\NC(=O)[C@H]3C[C@@H]3c3ccccc3)ccc21
InChIInChI=1S/C25H23N3O/c1-2-28-23-11-7-6-10-19(23)21-14-17(12-13-24(21)28)16-26-27-25(29)22-15-20(22)18-8-4-3-5-9-18/h3-14,16,20,22H,2,15H2,1H3,(H,27,29)/b26-16-/t20-,22+/m1/s1
InChIKeyUBUJBWSZVKWEIS-FBCRTMFRSA-N
MW381.48 g/mol
LogP5.07
Rot. Bonds5

About trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 6577123) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID6577123
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Nametrans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCn1c2ccccc2c2cc(/C=N\NC(=O)[C@H]3C[C@@H]3c3ccccc3)ccc21
InChIInChI=1S/C25H23N3O/c1-2-28-23-11-7-6-10-19(23)21-14-17(12-13-24(21)28)16-26-27-25(29)22-15-20(22)18-8-4-3-5-9-18/h3-14,16,20,22H,2,15H2,1H3,(H,27,29)/b26-16-/t20-,22+/m1/s1
InChIKeyUBUJBWSZVKWEIS-FBCRTMFRSA-N
XLogP5.07
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 6577123) is trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is CCn1c2ccccc2c2cc(/C=N\NC(=O)[C@H]3C[C@@H]3c3ccccc3)ccc21.
What is the InChIKey of trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is UBUJBWSZVKWEIS-FBCRTMFRSA-N. The full InChI is InChI=1S/C25H23N3O/c1-2-28-23-11-7-6-10-19(23)21-14-17(12-13-24(21)28)16-26-27-25(29)22-15-20(22)18-8-4-3-5-9-18/h3-14,16,20,22H,2,15H2,1H3,(H,27,29)/b26-16-/t20-,22+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).