2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide

C19H23N3O — CID 135433188

IUPAC2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc[nH]2)cc1
InChIInChI=1S/C19H23N3O/c1-19(2,3)14-8-6-13(7-9-14)16-11-17(16)18(23)22-21-12-15-5-4-10-20-15/h4-10,12,16-17,20H,11H2,1-3H3,(H,22,23)/b21-12-
InChIKeySADCRQJOKMCNEX-MTJSOVHGSA-N
MW309.41 g/mol
LogP3.57
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide

2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide (PubChem CID 135433188) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
PubChem CID135433188
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc[nH]2)cc1
InChIInChI=1S/C19H23N3O/c1-19(2,3)14-8-6-13(7-9-14)16-11-17(16)18(23)22-21-12-15-5-4-10-20-15/h4-10,12,16-17,20H,11H2,1-3H3,(H,22,23)/b21-12-
InChIKeySADCRQJOKMCNEX-MTJSOVHGSA-N
XLogP3.57
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.57
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 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide (CID 135433188) is 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide?
The InChIKey is SADCRQJOKMCNEX-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H23N3O/c1-19(2,3)14-8-6-13(7-9-14)16-11-17(16)18(23)22-21-12-15-5-4-10-20-15/h4-10,12,16-17,20H,11H2,1-3H3,(H,22,23)/b21-12-.
What are the key properties of 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide?
2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 135433188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).